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  • 1. Alemdar, E.
    et al.
    Poznanski, R. R.
    Cacha, L. A.
    Leisman, G.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    New insights into holonomic brain theory: implications for active consciousness2023In: Journal of Multiscale Neuroscience, E-ISSN 2653-4983, Vol. 2, no 1, p. 159-168Article in journal (Refereed)
    Abstract [en]

    This pioneering research on how specific molecules deep inside our brains form a dynamic information holarchy in phase space, linking mind and consciousness, is not only provocative but also revolutionary. Holonomic is a dynamic encapsulation of the holonic view that originates from the word “holon” and designates a holarchical rather than a hierarchical, dynamic brain organization to encompass multiscale effects. The unitary nature of consciousness being interconnected stems from a multiscalar organization of the brain. We aim to give a holonomic modification of the thermodynamic approach to the problem of consciousness using spatiotemporal intermittency. Starting with quasiparticles as the minimalist material composition of the dynamical brain where interferences patterns between incoherent waves of quasiparticles and their quantum-thermal fluctuations constrain the kinetic internal energy of endogenous molecules through informational channels of the negentropically-derived quantum potential. This indicates that brains are not multifractal involving avalanches but are multiscalar, suggesting that unlike the hologram, where the functional interactions occur in the spectral domain, the spatiotemporal binding is multiscalar because of self-referential amplification occurring via long-range correlative information. The associated negentropic entanglement permeates the unification of the functional information architecture across multiple scales. As such, the holonomic brain theory is suitable for active consciousness, proving that consciousness is not fundamental. The holonomic model of the brain’s internal space is nonmetric and nonfractal. It contains a multiscalar informational structure decoded by intermittency spikes in the fluctuations of the negentropically-derived quantum potential. It is therefore, a more realistic approach than the platonic models in phase space.

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  • 2.
    Brandas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Decoherence and the Appearance of a Classical World in Quantum Theory: E. Joos, H. D. Zeh, C. Kiefer, D. Giulini, J. Kupsch and I.-O Stamatescu, Springer-Verlag, New York, 20032004In: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 99, p. 115-116Article, book review (Other (popular scientific, debate etc.))
  • 3.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    A Simple Communication Hypothesis: The Process of Evolution Reconsidered2018In: Progress in Theoretical Chemistry and Physics, ISSN 1567-7354, Vol. 31, p. 381-404Article, review/survey (Refereed)
    Abstract [en]

    The scientific basis of Darwinian evolution is reconsidered from the recent progress in chemistry and physics. The idea, promoting a stochastic communication hypothesis, reflects Kant’s famed insight that ‘space and time are the two essential forms of human sensibility’, translated to modern practices of quantum science. The formulation is commensurate with pioneering quantum mechanics, yet extended to take account of dissipative dynamics of open systems incorporating some fundamental features of special and general relativity. In particular we apply the idea to the class of Correlated Dissipative Structures, CDS, in biology construed to sanction fundamental processes in biological systems at finite temperatures, ordering precise spatio-temporal scales of free energy configurations subject to the Correlated Dissipative Ensemble, CDE. The modern scientific approach is appraised and extended incorporating both the material- as well as the immaterial parts of the Universe with significant inferences regarding processes governed by an evolved program. The latter suggests a new understanding of the controversy of molecular- versus evolutionary biology. It is demonstrated by numerous examples that such an all-inclusive description of Nature, including the law of self-reference, widens the notion of evolution from the micro- to the cosmic rank of our Universe.   

  • 4.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    A Tribute to Ilya Prigogine: (1917-2003)2004In: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 98, p. 59-Article in journal (Other scientific)
  • 5.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström. Uppsala University.
    A Universe in Our Brain: Carnot’s Engine and Maxwell’s Demon2021In: Progress in Theoretical Chemistry and Physics, ISSN ISSN 1567-7354, Vol. 33, p. 305-330Article in journal (Refereed)
    Abstract [en]

    The physical description, from the small to the large, the physical to the biological, and the material to the mental are reconsidered from a quantum chemical perspective fostering an isomorphic bridge between the qualitative states of the physical brain and the conjugate mind. The material-immaterial gap is intertwined by a Fourier-Laplace transform relating the material brain with its evolved mental properties, embodying a whole universe inside itself. The conjugate relationship between the resolvent and the evolution operator, generalized to encompass dissipative system-dynamics, exhibits higher order singularities and an acausal stochastic Poissonian time propagation. It is demonstrated that fusing quantum and thermal correlations at normothermia, operates a Maxwell Demon and a perfect Carnot Engine, indicating a fundamental quantum-chemistry-principle of life. The theory suggests a hierarchical structure, based on a syntactic ‘complex Gödel-like quantum unit’, the thermo-qulet, for molecular storage and communication, and a neurophysical conception of a self-referential identity theory. The theoretical foundation displays a remarkable analogy with the ancient Almagest treatise, ascribed to the Greek astronomer Claudius Ptolemy.

  • 6.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Abiogenesis and the Second Law of Thermodynamics2020In: Progress in Theoretical Chemistry and Physics, ISSN 2215-0129, Vol. 32, p. 393-436Article in journal (Refereed)
    Abstract [en]

    Abiogenesis, life arising from non-living matter, is reconsidered. A historic account is given from Darwin to the present with special consideration of the incipient relationship between quantum theory and life processes. Recent ideas relating to the spontaneous emergence of life are considered and evaluated, including the work on self-organizing systems by Ilya Prigogine and the Brussels-Austin School. The second law is commensurate with chemical evolution, but is incapable of explaining the mechanism behind the selection of specific polymers from an infinitude of molecular specimens. We attest to abiogenetic life processes originating from a quantum chemical material world. A Gibbs free energy formulation is derived ab initio conceding non-equilibrium evolutions and open system self-organization. Correlated Dissipative Structures, CDS, combine quantum-thermal correlations at precise temperatures commensurate with their adaptive time scales, constituting CDE, a CorrelatedDissipative Ensemble. The theory suggests an objective communication principle reminding of a Call-Centre-Poisson point process. The self-referential structure applies directly to biological systems, suggesting a fundamental quantum-chemistry life-principle incorporating the evolution of the whole biosphere without contradicting the objectivity of physical laws.

  • 7.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Advanced instrumentation and measurements: a graduate research education programme in science and engineering2004In: Computational and Mathematical Methods in Science and Engineering: Proceedings of CMMSE 2004, 2004, p. 350-Conference paper (Other (popular scientific, debate etc.))
  • 8.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Are Jordan Blocks Necessary for the Interpretation of Dynamical Processes in Nature?2004In: Advances in Quantum Chemistry, ISSN 0065-3276, Vol. 47, p. 93-108Article in journal (Refereed)
  • 9.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Chapter 1: The Relativistic Kepler Problem and Gödel’s Paradox2012In: Progress in Theoretical Chemistry and Physics 26. Progress in Methods and Applications: Quantum Systems in Chemistry and / [ed] K. Nishikawa et al., Heidelberg: Springer, 2012, p. 3-22Chapter in book (Refereed)
    Abstract [en]

    Employing a characteristic functional model that conscripts arrays ofoperators in terms of energy and momentum adjoined with their conjugate operatorsof time and position, we have recently derived an extended superposition principlecompatible both with quantum mechanics and Einstein’s laws of relativity.We havelikewise derived a global, universal superposition principle with the autonomouschoice to implement, when required, classical or quantum representations. Thepresent viewpoint amalgamates the microscopic and the macroscopic domainsvia abstract complex symmetric forms through suitable operator classificationsincluding appropriate boundary conditions. An important case in point comes fromthe theory of general relativity, i.e. the demand for the proper limiting order at theSchwarzschild radius. In this example, one obtains a surprising relation betweenG¨odel’s incompleteness theorem and the proper limiting behaviour of the presenttheory at the Schwarzschild singularity. In the present study, we will apply ourtheoretical formulation to the relativistic Kepler problem, recovering the celebratedresult from the theory of general relativity in the calculation of the perihelionmovement of Mercury.

  • 10.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Cognitive paradoxes and brain mechanisms2024In: Journal of Multiscale Neuroscience, E-ISSN 2653-4983, Vol. 3, no 1, p. 36-52Article in journal (Refereed)
    Abstract [en]

    It is generally agreed amongst philosophers and neuroscientists that the main obstacle between the science of the brain and the conscious nature of the mind is rooted in an objective-subjective dichotomy. It is further common to classify natural sciences in terms of their epistemological values and their ontological existential attributes. As a result, one concludes that a computer that is useful for studying nature, such as the conscious mind, is not itself part of nature, or as phrased differently by the noted philosopher, John Searle, ‘there are no Turing Machines in nature! However, the great physicist John Archibald Wheeler, by declaring the famous dictum, ‘it from bit’, did impart a somewhat different approach to the true nature of reality. To reconcile the two contrasting portraits, a different picture, based on the principle of self-reference, will be presented, and applied to the brain-mind problem. It is demonstrated how this principle imparts a thermo-qubit syntax, i.e., ‘bit from it’, for communication between increasingly more complex physical systems. Altogether, the steady state situation produces negentropic pockets for quantification and storage of information. The communication protocol entails cognition mechanisms that display unexpected equivalences that prompts fundamental interpretations of general optical illusions such as Necker’s cube, the Rubin vase, and the Spinning Dancer. The derived syntax also embodies an interesting deconstruction of the recently observed dodecanogram brain signal, experimentally elucidated by Anirban Bandyopadhyay and his team.

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  • 11.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    It from bit: AI and the laws of nature2023In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 124, no 1, article id e27233Article in journal (Refereed)
    Abstract [en]

    The present rate of growth of powerful AI systems motivates an accurate comparisonbetween the notion of computers and the workings of natural sciences. Statements such as “intelligence doesn't require flesh, blood or carbon atoms” or “it's computation all the way down” incite a substrate-independent view, providing shortcuts for Darwinian evolution and the possible appearance of sentient machines. This view is discussed and contrasted from a quantum chemical perspective. The qualitative difference between the developed AI and the evolved HI is recognized and the importance of a material constituent, formulated in terms of energy-temperature, conjugate to an immaterial ingredient, in the context of time-entropy, is pointed out as a necessary feature. The popular dictum “it from bit” does not appear valid unless amended with its obverse “bit from it.”

  • 12.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Molecular Foundation of Evolution2019In: QUANTUM SYSTEMS IN PHYSICS, CHEMISTRY AND BIOLOGY - THEORY, INTERPRETATION, AND RESULTS, p. 1-30Article, review/survey (Refereed)
    Abstract [en]

    Darwinian evolution is reconsidered from a microscopic perspective commensurate with modern advanced molecular readings of our physical world and its mathematical structure. Fundamental biological processes in physical Complex Enough Systems, CES, are defined and analyzed. The material description contrives molecular events at precise temperatures and specific timescales reflecting a fundamental spatiotemporal character of a conceptual class of Correlated Dissipative Structures, CDS. The latter is subject to a higher-order statistical ensemble, the Correlated Dissipative Ensemble, CDE, reminding of Dawkins' notion of an evolution of evolvability. The ontological question is reviewed incorporating the material and the immaterial parts of Nature. The exposition integrates well-defined teleonomic processes, objectively governed by an evolved program, leading up to a self-referential hypothesis for molecular communication, Communication Simpliciter. The principal unit of selection is intrinsic to the molecular genetic level and proceeds toward an extended phenotype that implicates perception and cognition. It is explicitly proven that active and mirror neurons provide communication protocols for cellular recognition and networking. The paradox of upside-down vision is explained together with a basic and straightforward analysis of the Necker Cube and the Spinning Dancer illusions.

  • 13.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Per-Olov Löwdin - father of quantum chemistry2017In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 17-18, p. 1995-2024Article in journal (Other academic)
    Abstract [en]

    During 2016, we celebrate the 100th anniversary of the birth of Per-Olov Lowdin. He was appointed to the first Lehrstuhl in quantum chemistry at Uppsala University in 1960. Lowdin introduced quantum chemistry as a field in its own right by formulating its goals, establishing fundamental concepts, like the correlation energy, the method of configuration interaction, reduced density matrices, natural spin orbitals, charge and bond order matrices, symmetric orthogonalisation, and generalised self-consistent fields. His exposition of partitioning technique and perturbation theory, wave and reaction operators and associated non-linear summation techniques, introduced mathematical rigour and deductive order in the interpretative organisation of the new field. He brought the first computer to Uppsala University and pioneered the initiation of electronic brains' and anticipated their significance for quantum chemistry. Perhaps his single most influential contribution to the field was his education of two generations of future faculty in quantum chemistry through Summer Schools in the Scandinavian Mountains, Winter Institutes at Sanibel Island in the Gulf of Mexico. Per-Olov Lowdin founded the book series Advances in Quantum Chemistry and the International Journal of Quantum Chemistry. The evolution of quantum chemistry is appraised, starting from a collection of cross-disciplinary applications of quantum mechanics to the technologically advanced and predominant field of today, virtually used in all branches of chemistry. The scientific work of Per-Olov Lowdin has been crucial for the development of this new important province of science. [GRAPHICS] .

  • 14.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Kvantkemi.
    Quantum Concepts and Complex Systems2004In: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 98, p. 78-86Article in journal (Refereed)
  • 15.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Quantum Mechanics: F. Schwabl, Springer-Verlag, New York, 20022004In: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 99, p. 59-Article, book review (Other (popular scientific, debate etc.))
  • 16.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    The Fourier-Laplace Transform: A Conjugate Link Between the Material Brain and the Conscious Mind2021In: Frontiers in Human Neuroscience, E-ISSN 1662-5161, Vol. 15, article id 736761Article in journal (Refereed)
    Abstract [en]

    Recent attempts to establish the quantum boundaries of life is pursued. A pre-existing view of quantum biology is supplemented by the formulation of modern advances in theoretical chemical physics and quantum chemistry. The extension to open system dynamics entails a self-referential amplification supporting the signature of life as well as consciousness via long-range correlative information, ODLCI. The associated negentropic coherence permeates hierarchical and functional organization at multiple levels. In this communication we will derive and review one of the most important mathematical tools, i.e., the combined use of the Fourier- and the Laplace transform. It is shown that an underlying operator algebra facilitates the formulation of the conjugate relationship between energy-time and momentum-space. Implications from augmented general dilation analytic operator families provide novel information-based representations and yield, inter alia, a thermo-qubit syntax for communication, which are required to support the quantum Darwinian view of life.

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  • 17.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    The Origin and Evolution of Complex Enough Systems in Biology2017Conference paper (Refereed)
    Abstract [en]

    Recent criticisms of Neo-Darwinism are considered and disputed within the setting of recent advances in chemical physics. A related query, viz., the ontological thesis, that everything is physical, confronts a crucial test on the validity of reductionism as a fundamental approach to science.  While traditional ‘physicalism’ interprets evolution as a sequence of physical accidents governed by the second law of thermodynamics, the concepts of biology concern processes that owe their goal-directedness to the influence of an evolved program. This disagreement is met by unifying basic aspects of chemistry and physics, formulating the Correlated Dissipative Ensemble, CDE, as a characterization of a ‘complex enough systems’, CES, in biology. The latter entreats dissipative dynamics; non-Hermitian quantum mechanics together with modern quantum statistics thereby establish a precise spatio-temporal order of significance for living systems. The CDE grants a unitary transformation structure that comprises communication protocols of embedded Poisson statistics for molecular recognition and cellular differentiation, providing cell-hierarchies in the organism. The present conception of evolution, founded on communication with a built-in self-referential order, offers a valid argument in favour of Neo-Darwinism, providing an altogether solid response and answer to the criticisms voiced above.

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  • 18.
    Brändas, Erkki
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry. Department of Physical and Analytical Chemistry, Quantum Chemistry. Avdelningen för kvantkemi.
    The reduced partitioning procedure revisited2005In: Molecular Physics, Vol. 103, no 15-16, p. 2073-2080Article in journal (Refereed)
    Abstract [en]

    A review. The present article reports on the inherent connections between perturbation and variation theories known as the Reduced Partitioning Procedure. The topic formed the basis for the PhD thesis of Rodney J. Bartlett. In this work he analyzed the interrelations between current (at the time) perturbation and variational theories, with particular ref. to the Lanczos algorithm, the Krylov vectors, Hankel determinants as well as inferences from the Pade-Stieltjes moment problem and assocd. Lippman-Schwinger-type principles. Numerical computations for small mol. systems displayed rapid convergence, in excellent agreement with the deduced optimal properties of the method.

  • 19.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    The Statement of Goals of the International Society for Theoretical Chemical Physics2014In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 114, p. 961-962Article in journal (Refereed)
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  • 20.
    Brändas, Erkki
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Anderberg, Bengt
    The importance of competence-driven research2004In: InPhase: Bridging the Gap between Academia and Industry, ISSN 1652-7593, Vol. 2, no 2Article in journal (Other (popular scientific, debate etc.))
  • 21.
    Brändas, Erkki
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Dunne, Lawrence J.
    Bardeen-Cooper- Schrieffer (BCS) theory and Yang's concept of off- diagonal long- range order (ODLRO)2014In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 112, no 5-6, p. 694-699Article in journal (Refereed)
    Abstract [en]

    In this contribution, we pay tribute to the scientific achievements of Professor Rodney J. Bartlett on account of his seminal contributions to the many-body electron correlation problem. We are here concerned with strongly correlated situations as met in the theory of superconductivity. In condensed matter physics, one often makes use of the famous Bardeen-Cooper-Schrieffer (BCS) formulation, while quantum chemists often instigate an approach that originates in Yang's concept of off-diagonal long-range order (ODLRO), and the Coleman-Sasaki extreme state. Our aim is to demonstrate that both approaches are essentially equivalent by deriving the BCS gap equation from the assumption of the presence of ODLRO.

  • 22.
    Brändas, Erkki
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Hoffmann, Mark
    Preface2018In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 118, no 1, p. 1-2, article id e25517Article in journal (Refereed)
    Abstract [en]

    This volume collects 11 selected papers from the scientific contributions presented at the Ninth Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX), organized by the team led by Professor Mark Hoffmann at the University of North Dakota, Grand Forks, North Dakota, U.S.A., from July 17 to 22, 2016. The ISTCP-IX Congress in Grand Forks followed the format established at the eight previous meetings:

     

    ISTCP-I:               Professor Ramon Carbo-Dorca, Girona (Spain), June 28 - July 3, 1993

    ISTCP-II:             Professor Sean P. McGlynn, New Orleans (LA, USA), April 9 - 13, 1996

    ISTCP-III:            Professor Miguel Castro, Mexico City (DF, Mexico), November 8 - 13, 1999

    ISTCP-IV:            Professor Jean Maruani, Marly-le-Roi (Paris, France), July 9 - 16, 2002

    ISTCP-V:             Professor Peter Politzer, New Orleans (LA, USA), July 20 - 26, 2005

    ISTCP-VI :           Professor Yan Alexander Wang, Vancouver (BC, Canada), July 19 - 24, 2008

    ISTCP-VI I:          Professor Hiromi Nakai, Waseda (Tokyo, Japan), September 2 - 8, 2011

    ISTCP-VIII:         Professor Péter Surján, Eötvös (Budapest, Hungary), August 25 – 31, 2013.

     

     

    The 2016 venue offered the possibility for the approximately 300 participants from 26 countries to join the Congress. Speakers from each of the countries were joined by students from 9 countries.  Despite being nearly 2000 km from any sea coast (1200 km, if one counts the Arctic Ocean outlet Hudson Bay),  this Congress continued to reflect the strong international characteristics of ISTCP. Countries sending 4 or more delegates include China, Denmark, France, Germany, Hungary, Israel, Japan, Mexico, Netherlands, Norway, Switzerland, and the United Kingdom, besides the U.S.A.

     

    The International Society for Theoretical Chemical Physics, ISTCP, was founded in 1990 by Professor János Ladik at the University of Erlangen, Germany. ISTCP has the objectives to promote theoretical developments at the frontier between physics and chemistry. Additionally the goal is to allow younger researchers to interact with leading contributors of the field at regularly organized International Congresses. The Society involves an Honorary Board, a Board of Directors gathering together about 60 scientists (including 5 Nobel Laureates and 2 Wolf Prize laureates) in the fields of Theoretical Chemistry and Physics, and a Board of National Representatives covering about 35 countries/regions. The current President, since July 2000, is Professor Erkki J. Brändas, from Uppsala University, Sweden.

     

    ISTCP Congress Proceedings have been published regularly in the special issues of the International Journal of Quantum Chemistry (IJQC) and partly (2002, 2008) co-published in special volumes of Progress in Theoretical Chemistry and Physics (PTCP). Following this tradition, a small and highly targeted set of articles were solicited from researchers in several forefront fields represented at ISTCP IX.  These 11 articles are divided into 4 reviews, 3 tutorial reviews, 2 perspectives and 2 papers.

     

    ISTCP-IX was organized into 9 thematic Symposia, plus a special symposium honouring Per-Olov Löwdin.  The co-organizers of each of the symposia had significant latitude in inviting leading scientists in their areas, with attention paid to overall geographical, career stage and gender diversity.  Moreover, in an effort to stimulate conversation and cross-disciplinary inquiries, each speaker was limited to only 1 talk, and there were never more than 3 parallel sessions.  It is the careful thought and hard work of the Symposium Organizers that contributed to the success of the Congress.  The Symposia and their Organizers are:

     

     1. Accurate Thermochemistry (Angela Wilson, Branko Ruscic)

     2. Chemical Insights (Paul Ayers, Pedro Salvador)

     3. Complex Systems (Jiali Gao, Nandini Ananth)

     4. Dynamics (George Schatz, Keli Han)

     5. Electronic Structure (Piotr Piecuch, Jiri Pittner)

     6. Subsystems in Density Functional Theory (Tomasz Wesolowski, Christoph Jacob)

     7. Emerging Methods for Quantum N-body Problem (Seiichiro Ten-no, Edward Valeev)

      8. Molecular Properties (Trygve Helgaker)

      9. Per-Olov Löwdin Symposium (Erkki Brändas)

    10. Relativistic Methods (Wenjian Liu, Jochen Autschbach)

     

    In addition to symposia, there were 9 plenary talks for which all participants were gathered.  The early and enthusiastic support of the plenary speakers were critical to providing high visibility for the conference, and we are grateful to them.

    1. Kim Baldridge, Structure-Property Relationships of Curved Aromatic Materials from First Principles

    2. Ria Broer, Theoretical and Computational Studies for the Design of Organic Photovoltaic Materials

    3. Benedetta Mennucci, Ab Initio Simulation of the Optical Spectroscopy of Multichromophoric Systems

    4. William Miller, Symmetrical Quasi-Classical Model for Classical Molecular Dynamics Simulations of Electronically Non-adiabatic Processes

    5. Debashis Mukherjee, A Survey of the Unitary Group Adapted MRCC and MRPT Theories: SU vs SS Approaches

    6. Martin Quack, The Quantum Dynamics of Chiral and Achiral Molecules including Electroweak Parity Violation: Theory and Experiment

    7. Andreas Savin, Multireference Density Functional Theory

    8. Henry F. Schaefer III

    9. Tamar Seideman, Coherent Alignment in Complex Systems

     

    This Preface does not allow a comprehensive account of all the excellent contributions to the conference or to the articles submitted to these proceedings. The 4 Reviews consider relativistic treatment of molecular properties, charge transfer in molecular crystals and in organic polymeric materials, and advances in subsystem embedding.  These are complemented by Tutorial Reviews on molecular motors, the inverse approach to exchange-correlation potentials, and the random phase approach in the context of reduced density matrices.  One full paper considers the chemistry of new super heavy elements and the other on data considerations in petascale computations of chemical and biological systems.  There are Perspectives on non-collinear electronic structure calculations and calculations of atoms and molecules in strong magnetic fields.  The articles in the proceedings can be grouped roughly into extension of theory and calculations into much larger systems than could be considered just a few years ago and extension of precision in theory and calculations.

     

    We are grateful to all organizers for their exceptional work. In particular we want to thank Professor Janos Ladik, Founder of the Society and Honorary Chair. We were sorry to learn that he could not participate in person but his kind interest and strong support in the various matters of the venue were indeed a positive factor. We are indebted to our excellent organizing committee that guided us in producing a well-balanced, global perspective on cutting-edge chemical physics: Gustavo Aucar, T. Daniel Crawford, Peter Gill, Anna Krylov, Hiromi Nakai, Katarzyna Pernal, Péter Surján and Ágnes Szabados. We are also grateful to all session chairs, speakers, poster presenters, as well as all student volunteers, contributing significantly to the great success of the meeting. For more details regarding the Congress we refer to our web site http://istcp-2016.org/.

     

    The ISTCP-IX Congress took place at the Alerus Center, near the University of North Dakota campus. The assistance of the staff at the Alerus Center and at the Greater Grand Forks Convention and Visitors Bureau were critical in facilitating an event of this complexity in this city of only 60,000 people.  But, most of all, it was the unwavering support of former UND President Robert Kelley, Vice President of Academic Affairs and Provost Tom DiLorenzo, Vice President for Research and Economic Development Grant McGimpsey, and Division of Research Staff Cathy Lerud and Carla Kellner that made this happen.

     

    We are pleased to express our sincere thanks to our sponsors.  In addition to generous support from the University of North Dakota and the Greater Grand Forks Convention and Visitors Bureau, which allowed low-cost registration and accommodations for students, we are pleased to be able to acknowledge additional support from Physical Chemistry Chemical Physics and Department of Energy. These contributions from our sponsors have enabled us to maintain the high-quality standard of the Congress.

     

    The guest editors of this Special Issue, finally, want to thank the authors, who accepted our invitation to contribute to these proceedings, and in so doing provide a perspective of some cutting edge areas of inquiry in chemical physics.  The IXth Congress of ISTCP included both these areas and many more. We hope that all researchers with a great interest in theory and methods related to fundamental scientific problems and future progress of our field will appreciate this volume.

     

    Mark Hoffmann

    Erkki Brändas

     

     

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  • 23.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    A Comment on Background Independence in Quantum Theory2016In: Journal of the Chinese Chemical Society (Taipei), ISSN 0009-4536, E-ISSN 2192-6549, Vol. 63, no 1, p. 11-19Article in journal (Refereed)
    Abstract [en]

    In this communication we take up the significance and purpose of selecting the proper coordinate system from the flat space-time of non-relativistic theories to the quantum theoretic formulation of general relativity. The universal background problem is straight forwardly framed as a momentum-energy portrait in nexus with its space-time conjugates. The description is based on operator matrix algebra, where the related analogue of the secular equation yields a Klein-Gordon type equation and the associated Minkowski eigentime element. The energy-momentum and their conjugate partners are represented by spaces that have (+,-) signatures. The general theory implicates both non-zero- and zero rest-mass entities, and it is proved that the conjugate relationship between energy and time provide a simple derivation of the Schwarzschild line element for the case of a gravitational field outside a spherical non-rotational uncharged mass. This result, indicating the appearance of a black hole as a true singularity in the energy-time formulation, and obtained as a direct consequence of their conjugate relationship, manifests background independence in concert with Einstein's equivalence principle. Inducing a reformulation of the Lorentz Transformation respecting the indefinite Minkowski metric, displays an interesting relation between complex dilations and indefinite metric spaces, validating the complex symmetric ansatz.

  • 24.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
    A theorem for complex symmetric matrices revisited.2009In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 109, no 13, p. 2860-2865Article in journal (Refereed)
    Abstract [en]

    In this contribution we will revisit the celebrated theorem that every   square matrix is similar to a (complex) symmetric matrix and that every   symmetric matrix is orthogonally similar to a given normal canonical   form. Specifically we will re-examine the proof as well as the   derivation of an explicit n-dimensional complex symmetric form. We will   extend the formula to incorporate the various powers of the original   normal form, a derivation not previously provided. Some examples of   these complex symmetric forms in chemical and physical applications are   indicated.

  • 25.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    A Zero Energy Universe Scenario: From Unstable Chemical States to Biological Evolution and Cosmological Order2015In: Frontiers In Quantum Methods And Applications In Chemistry And Physics / [ed] Nascimento, MAC; Maruani, J; Brandas, EJ; DelgadoBarrio, G, Heidelberg: Springer, 2015, Vol. A29, p. 247-284Conference paper (Refereed)
    Abstract [en]

     A Zero-Energy Universe Scenario (ZEUS) is portrayed and its implications are examined and clarified. The formulation is based on the algebra of observables, e.g. the momentum-energy and their canonical conjugate partner space-time. Operators represent them in quantum theory and classical canonical variables in nonquantum applications. Conjugate operator/variable arrays impart a united edifice for a zero-energy universe scenario, which corresponds to using a non-positive definite metric for the manifestation of unstable states as recently employed in the field of chemical physics. Analogous formulations within a general complex symmetric setting provide a compelling analogy between Einstein s theory of general gravity and Gödel s first incompleteness theorem. This scenario brings together up-to-date theories in chemical physics with modern research in biology, physics, and astronomy. This unification establishes an edifice for the various arrows of time as well as authenticates Darwin s Paradigm of Evolution from the microscopic realm to the cosmological domain.

  • 26.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Arrows of Time and Fundamental Symmetries in Chemical Physics2013In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, no 3, p. 173-184Article in journal (Refereed)
    Abstract [en]

    The field of chemical and physical processes, using principal microscopic techniques, should today allegedly be identified as a fundamental branch of physics. The discipline, by tradition known as chemical physics, is undergoing rapid progress. This assessment, illustrated by the advances presented at this Congress, is characterized by modern developments and novel trends with a concrete bearing on original theoretical understanding, with the possibility to go beyond traditional interpretations and explanations. In this vein, we do not only consider nonrelativistic treatments of various types of molecules including interactions between these and polymers, theoretical examinations of chemical reactions, surface states and interface states, disordered phenomena etc., but also recent progress together with non-Hermitian extensions to quantum mechanics and statistical mechanics. The latter leads to a united edifice of theoretical constructions including the law of self-reference, which emerges in analogy with the illustrious Gödel theorem(s) of mathematical logic, that is, the assertion of the inherent limitations of all nontrivial axiomatic systems. The current development begets the foundation of temporal processes and associated invariance principles including the valuation of the various arrows of time. The present conjugate operator array formulation supports the possible gravitational origin of molecular chirality and other principal symmetry violations.

  • 27.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Arrows of time and fundamental symmetries in chemical physics2013In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, no 3, p. 173-184Article in journal (Refereed)
    Abstract [en]

    The field of chemical and physical processes, using principal microscopic techniques, should today allegedly be identified as a fundamental branch of physics. The discipline, by tradition known as chemical physics, is undergoing rapid progress. This assessment, illustrated by the advances presented at this Congress, is characterized by modern developments and novel trends with a concrete bearing on original theoretical understanding, with the possibility to go beyond traditional interpretations and explanations. In this vein, we do not only consider nonrelativistic treatments of various types of molecules including interactions between these and polymers, theoretical examinations of chemical reactions, surface states and interface states, disordered phenomena etc., but also recent progress together with non-Hermitean extensions to quantum mechanics and statistical mechanics. The latter leads to a united edifice of theoretical constructions including the law of self-reference, which emerges in analogy with the illustrious Godel theorem(s) of mathematical logic, that is, the assertion of the inherent limitations of all nontrivial axiomatic systems. The current development begets the foundation of temporal processes and associated invariance principles including the valuation of the various arrows of time. The present conjugate operator array formulation supports the possible gravitational origin of molecular chirality and other principal symmetry violations.

  • 28.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Complex Symmetric Forms and the Emergence of Jordan Blocks in Analytically Extended Quantum Theory2009In: International Journal of Computer Mathematics, ISSN 0020-7160, E-ISSN 1029-0265, Vol. 86, no 2, p. 315-319Article in journal (Refereed)
    Abstract [en]

    The justification and rationale for analytically continuing quantum mechanics into the complex plane are recognized and briefly discussed. This extension is described by a complex symmetric representation, which is derived and demonstrated to include general Jordan block forms of Segre characteristics larger than one. Various applications in physics and chemistry, in which this extension appears necessary, are pointed out.

  • 29.
    Brändas, Erkki J
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Complex Symmetry, Jordan Blocks and Microscopic Selforganization: An Examination of the Limits of Quantum Theory. Based on Nonself-adjoint Extensions with Illustrations from Chemistry and Physics2009In: Self-Organization of Molecular Systems: From Molecules and Clusters to nanotubes and Proteins / [ed] N. Russo, V. Ya. Antonchenko, E. Kryachko, Springer , 2009, p. 49-87Chapter in book (Refereed)
    Abstract [en]

    The basis and motivation for extending quantum mechanics beyond its traditional domain are recognized and examined. The mathematical details are briefly discussed and a convenient compact complex symmetric representation derived. An original formula is proved and demonstrated to incorporate general Jordan block configurations characterized by Segrè characteristics larger than one. It is verified that these triangular forms can portray realistic evolutions via maps established both within fundamental quantum mechanics as well as within a generalized thermodynamic formulation displaying features that are reminiscent of self-organization on a microscopic level. Various applications of these so-called coherent dissipative structures in physics and chemistry are pointed out, and discussed with possible inferences also made to the biological domain.

  • 30.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Dissipative Structures and Biological Evolution2013In: Understanding Complex Systems: Without Bounds: A Scientific Canvas of Nonlinearityand Complex Dynamics, Understanding Complex Systems, / [ed] Ramon G. Rubio et al., Berlin-Heidelberg: Springer, 2013, p. 623-633Chapter in book (Refereed)
    Abstract [en]

    In this commemorative volume we honor Professor M. G. Velarde (MGV) on 4account of his remarkable achievements in the new and exciting domain of Complex Systems and Non-Linear Dynamics in general and the study of novel electric trans- 6port mechanisms in particular, for recent references see e.g. [1–3]. Our trajectories first crossed during a workshop, under the chairmanship of Profs. I. Prigogine and G. Nicolis, to discuss the European Commission’s working document on Prospects in the Science of Complexity in European Research within the Fourth Framework Programme in 1994. In these panel reports fundamental problems in complex systems research were laid down with particular emphasis on viewing phenomena from the microscopic scale to the macroscopic one including the emergence of selforganization in the information technology and the biology sectors.

  • 31.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Examining the Limits of Physical Theory: Analytical Principles and Logical Implications2012In: Unstable States in the Continuous Spectra: Pt II: Interpretation, Theory and Applications, Elsevier, 2012, p. 33-117Chapter in book (Refereed)
    Abstract [en]

    Owing to the remarkable agreement between precise quantum chemical predictions and the most accurate experiments including sophisticated advanced instrumentation, it is usually concluded that the many-body Schrodinger equation in particular and also quantum mechanics in general describe reality to an unsurpassed exactitude. However, the correlation between the micro- and the macroscopic (classical) levels leads to well-known paradoxes in our fundamental scientific understanding. Hence, our aim is to examine the characteristics and the rationale for developing an analytic foundation for rigorous extensions of quantum mechanics beyond its long-established domain in physics, chemistry, and biology. In this discourse, we will see the fundamental importance of the notion of so-called unstable states, their definition, determination, and characterization. Within this vein, paradoxical and inconsistent issues related to the various attempts to apply microscopic organization to derive scientific laws in the macroworld are considered. The theoretical framework is augmented with quantum logical principles via a reformulation of Goders theorems. We arrange the assemblage of the mathematical ideas as follows. First, we give a detailed examination of the second-order differential equation with respect to specific boundary conditions and associated spectral expansions, followed by a general formulation via precise complex symmetric representations exemplified and derived from dilation analytic transformations. Associated dynamical timescales are represented and investigated via the corresponding Dunford formula. Relevant applications, where the above-mentioned unstable or metastable states emerge, are reviewed and compared with conventional bound-state and scattering theories with an analysis of their directive performance and stability. The manifestation and generation of triangular Jordan block entities as extended versions of nonstationary states are derived and further investigated and generalized to thermally excited scattering environments of open dissipative systems. Illustrative applications to condensed- and soft condensed matter are provided, and a surprising treatment is given to the Einstein laws of relativity. As a conclusion, we emphasize the computational and model building advantages of a conceptual continuation of quantum mechanics to rigorously incorporate universal complex resonance structures, their life times, and associated localization properties. We also prove the appearance of nonconventional time evolution including the emergence of Jordan blocks in the propagator, which leads to the origin of so-called coherent dissipative structures (CDSs) derived via uniquely defined spatiotemporal neumatic (from the Greek pneuma) units. This self-referential organization yields specific information bearing transformations, cf. the Godel encoding system, which might connect developmental and building matters with functional and mental issues within a biological framework at the same time providing background-dependent features of both special and general relativity theory. With these theoretical ideas as background, we advocate a new clarification of the dilemma facing micro macro correlates including an original characterization of unus mundus, i.e., the underlying holistic reality. Examining the Limits of Physical Theory: Analytical Principles and Logical Implications

  • 32.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Frontiers in Quantum Methods and Applications in Chemistry and Physics: Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)2015 (ed. A29)Book (Refereed)
    Abstract [en]

    This volume collects 15 selected papers from the scientific contributions presented at the Eighteenth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XVIII), which was organized by Prof. M.A.C. Nascimento at the Casa da Cultura in Paraty (Rio de Janeiro), Brazil, from December 1 to 7, 2013. Over 100 scientists from 25 countries attended this meeting. Participants of the QSCP-XVIII workshop discussed the state of the art, new trends, and future evolution of methods in molecular quantum mechanics, and their applications to a wide variety of problems in chemistry, physics, and biology. The high-level attendance attained in this conference was particularly gratifying. It is the renowned interdisciplinary nature and friendly feeling of QSCP meetings that make them such successful discussion forums. Paraty is located in the south coast of Brazil, 250 km from Rio de Janeiro, the state capital. This historical town, nestled on the Costa Verde, is a living memory of the Gold Cycle: gold extracted from the mines of the state of Minas Gerais was transported by mule along the Estrada Real down to Paraty and from there shipped to Rio de Janeiro. The area of Paraty is probably the only place on the planet that brings together a native forest about 80 % preserved, a bay protected from the open sea by over a hundred islands, and a seventeenth-century town which is regarded by UNESCO as the most harmonious baroque location in the world. From this past originate the relics and traditions that so enchant the visitors: a wonderful wealth of cultural and ecological attractions, as well as a tourist infrastructure consisting of cosy inns and picturesque restaurants. Details of the Paraty meeting, including the scientific program, can be found on the web site: http://www.qscp2013.iq.ufrj.br. Altogether, there were 18 morning and afternoon sessions, where 55 plenary talks were given, and two evening poster sessions, with 18 fl ash presentations for a total of 38 displayed posters. We are grateful to all participants for making the QSCP-XVIII workshop a stimulating experience and a great success. QSCP-XVIII followed the traditions established at previous workshops:

     QSCP-I, organized by Roy McWeeny in 1996 at San Miniato (Pisa, Italy);

    QSCP-II, by Stephen Wilson in 1997 at Oxford (England);

    QSCP-III, by Alfonso Hernandez-Laguna in 1998 at Granada (Spain);

    QSCP-IV, by Jean Maruani in 1999 at Marly-le-Roi (Paris, France);

    QSCP-V, by Erkki Brä ndas in 2000 at Uppsala (Sweden);

    QSCP-VI, by Alia Tadjer in 2001 at Sofi a (Bulgaria);

    QSCP-VII, by Ivan Hubac in 2002 near Bratislava (Slovakia);

    QSCP-VIII, by Aristides Mavridis in 2003 at Spetses (Athens, Greece);

    QSCP-IX, by Jean-Pierre Julien in 2004 at Les Houches (Grenoble, France);

    QSCP-X, by Souad Lahmar in 2005 at Carthage (Tunisia);

    QSCP-XI, by Oleg Vasyutinskii in 2006 at Pushkin (St Petersburg, Russia);

    QSCP-XII, by Stephen Wilson in 2007 near Windsor (London, England);

    QSCP-XIII, by Piotr Piecuch in 2008 at East Lansing (Michigan, USA);

    QSCP-XIV, by Gerardo Delgado-Barrio in 2009 at El Escorial (Madrid, Spain);

    QSCP-XV, by Philip Hoggan in 2010 at Cambridge (England);

    QSCP-XVI, by Kiyoshi Nishikawa in 2011 at Kanazawa (Japan);

    QSCP-XVII, by Matti Hotokka in 2012 at Turku (Finland).

    The lectures presented at QSCP-XVIII were grouped into nine areas in the field of Quantum Systems in Chemistry, Physics, and Biology , ranging from Concepts and Methods in Quantum Chemistry and Physics through Molecular Structure and Dynamics, Reactive Collisions and Chemical Reactions, to Computational Chemistry, Physics, and Biology. The width and depth of the topics discussed at QSCP-XVIII are refl ected in the contents of this volume of proceedings in the book series Progress in Theoretical Chemistry and Physics, which includes four sections:

    I. Quantum Methodology (3 papers);

    II. Structure and Properties (4 papers);

    III. Molecular Dynamics (4 papers);

    IV. Fundamental Theory (3 papers).

    In addition to the scientifi c program, the workshop had its usual share of cultural events. There was a boat cruise in the Paraty bay and a show by the internationally known group Contador de Estórias . The award ceremony of the CMOA Prize and Medal took place during the congress banquet in the most traditional restaurant of Paraty, Margarida Café. The CMOA Prize was shared between two selected nominees: Jer-Lai Kuo and Yuan-Chung Cheng, both from Taiwan. Two other nominees, Jhih-Wei Chu (from Taiwan) and Andriy Loboda (from Ukraine) received a certifi cate of nomination and a gift. The prestigious CMOA Medal for senior scientists was awarded to Prof. Lorentz Cederbaum (University of Heidelberg, Germany). According to a custom of QSCP meetings, the venue of the next yearly workshop was announced to be in Odessa, Ukraine, in 2015, followed by one in Taipei, Taiwan, in 2016. However, due to the political events, the dates of the two meetings were later reversed. We are pleased to acknowledge the generous support given to the QSCP-XVIII conference by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), the City of Paraty Convention Bureau and Casa da Cultura  of Paraty. We are most grateful to all members of the Local Organizing Committee for their work and dedication, which made the stay and work of participants both pleasant and fruitful. We also thank the members of the International Scientifi c Committee and the Honorary Committee for their invaluable expertise and advice. We hope the readers will fi nd as much interest in consulting these proceedings as the participants in attending the meeting.

    M.A.C. Nascimento

    Jean Maruani

    Erkki J. Brändas

    Gerardo Delgado-Barrio

  • 33.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
    Microscopic self-organization and self-referential systems: a progress report.2009In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 109, no 14, p. 3500-3504Article in journal (Refereed)
    Abstract [en]

    It is contended that (the classical canonical form of) Jordan blocks, play a role analogous to those of paradoxes and self-referential contradictions in philosophy and mathematical logic. As examples we will briefly discuss the occurrence of such triangular units in appropriately generalized quantum theory of microscopic as well as open dissipative systems with structures appearing on both the fundamental as well as in higher order levels of organization. The mathematical structure centers on specific transformations within coherent-dissipative ensembles that exhibit certain factorization properties allowing prime number algorithms, cf. the Godel encoding system used to derive the celebrated incompleteness theorem. This prompts the suggestion that an additional meta-code, cf. the genetic code, might be a-scripted for the mapping between the genotype and phenotype spaces.

  • 34.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Molecular theory of the genetic code2018In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 116, no 19-20, p. 2622-2632Article in journal (Refereed)
    Abstract [en]

    This article honours Michael Baer on the occasion of his 80th birthday and celebrates his scientific contributions to non-adiabatic chemical physics. This undertaking prompts the presentation of a first principles molecular theory of the genetic code. Jacques Monod's classic essay, 'Chance and Necessity', is exercised as a platform for this discussion. In particular the controversial concept of teleonomy is considered and evaluated in relation to modern developments in chemical physics.

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  • 35.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Non-hermitian quantum mechanics2012In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 112, no 15, p. 2764-2765Article, book review (Other academic)
  • 36.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Preface2015In: Advances in Quantum Chemistry, Amsterdam: Academic Press, 2015, , p. 425Chapter in book (Other academic)
    Abstract [en]

    PREFACE

     

    Advances in Quantum Chemistry provides researchers in quantum chemistry, physical chemistry and chemical physics with up-to-date surveys, invited reviews and highlights of recent achievements. Although the field of quantum chemistry has emerged as a subject of its own it overlaps fundamentally with other fields like applied mathematics, theoretical biology, signal processing including applications in medicine.

    In the present volume, the readers are presented with an exciting combination of themes, i.e. a description of anti-ferromagnetism in copper oxide, proton-conducting mechanism in solid oxide fuel cells, time-dependent processes in molecular processes, the essence of chemical bonding, biological models for repair of cellular radiation damage, momentum space methods for accurate molecular electronic structure calculations and functional theoretic models for hydrogen bonding networks and proton wires in water oxidation reactions.

     

    The first chapter in this volume Chapter, by Kimichika Fukushima, deals with the description of antiferromagaetism in copper oxides using density functional theory.  This is a longstanding problem, and the solution is discussed in terms of the variational method based SIWB (surrounding or solid Coulomb-potential-induced well for basis set) scheme.  The characteristics of the well stabilizing the O2- ion and making antiferromagaetism possible are discussed.

     

    In the second chapter Taku Onishi investigates proton-conducting mechanisms in solid electrolyte oxide fuel cells. Specifically LaAlO3 perovskite is allegedly proposed and compared with conventional perovskite-type conductors. The analysis, based on hybrid Kohn-Sham density functional theory, characterizing the proton conducting pathways, confronts mechanism elucidation and material design, including safety aspects regarding the conflicts with oxide ion conduction. In particular as the oxygen vacancy, doped to incorporate the proton, may conflict with oxide ion conduction, it was concluded, when utilizing LaAlO3 that the temperature strictly regulates the prevention of coincident oxide ion conduction.

     

    In Chapter 3, Yngve Öhrn presents and discusses a time dependent treatment of molecular processes.  The scheme, known as electron nuclear dynamics (END), is described in formal detail wich includes the choice of coordinate system and its effect on the molecular Hamiltonian, the choice of molecular wave function and the particular role of the time-dependent parameters that originates in a coherent state representation is discussed.  References are given to some of the work done with ENDYNE.

     

    Chapter 4 concerns chemical bonding. In the present contribution, Elena Sheka describes her experiences of chemical bonds in various investigations of structural chemistry. The investigations comprise a rich selection of chemical compounds from single, double and triple bonds, involving carbon, to provoking the main issues of modern chemistry devoted to fullerenes and recently graphene, the famous nobeliated 2D solid. The structures investigated permit a rather simple methodology based on the odd electron strategy, predominantly advocated by the author.

     

    In chapter 5, Dževad and Karen Belkić, advance their notable input to a far-reaching and across-the-board biophysical and chemical analysis of surviving fractions of irradiate cells and their new mechanistic repair-based Padé linear-quadratic model, PLQ. As current dose planning systems in radiotherapy, based on linear-quadratic models (LQ), is satisfactory only at low doses and inadequate for treatment modalities, or hyperfractionation, it is demonstrated that PLQ significantly outperforms LQ models regarding cell survival fractions including saturation effects.

     

    Although Gaussian technology has greatly simplified mainstream quantum chemistry, it is a cognizant fact that exponential-type orbitals, ETO’s, are better suited for molecular electronic structure calculations. In chapter 6, James and John Avery contribute to new progress in quantum chemistry by using Fock’s projection of 3D momentum space to 4D hyperspherical harmonics. The authors exploit their extraordinary competence in treating so-called Coulomb Sturmians to derive a general mathematical theorem including elegant, rapid and accurate evaluations of appropriate quantum mechanical molecular integrals. The ensuing closed form expression is illustrated by adequate examples.

     

    The final contribution to this volume, Chapter 7 by Yamaguchi et al., uses a QM/MM method to calculate complicated properties of water oxidation in the biosystem known as photosystem II (PSII).  Water oxidation in the oxygen evolving complex of PSII is dependent on the hydrogen-bonding networks.  The QM/MM computations elucidate the network structures: hydrogen–bonding O…. O(N) and O…H distances and O(N)-H…O angles in PRP, together with the Cl-O(N) and Cl…H distances and O(N)-H…Cl angles for chloride anions.  The results are compared with experiment.

     

    As advertised, the contents of this volume are multifarious as regards both fundamental theory and innovative applications. The contributing authors have made great strides to share their insights with the reader of the Advances. As series editors, we hope that the present volume will impart the same pleasure and enjoyment as we faced during the preparation of this volume.

     John R. Sabin and Erkki J. Brändas

  • 37.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Proposed Explanation of the Phi Phenomenon from a Basic Neural Viewpoint2015In: Quantum Biosystems, ISSN 1970-223X, Vol. 6, no 1, p. 160-171Article in journal (Refereed)
    Abstract [en]

    A first principle representation of integrated quantum thermal correlations of autaptic neurons associated with conscious brain mechanisms is proposed – the former termed the retinoid system by Trehub. Within this formulation, one descends on a set of unitary transformations yielding generic symmetries of the reduced neuronal dynamics illustrating the projection of the abstract degrees of freedom onto 3D space. The actual spatio-temporal symmetry suggests a general mirroring interpretation of the autapse as given by the structure of the neuronal network. The theory prompts a motif for the abundance of chemical synapses from a neuron onto itself and provides a simple explanation of the phi phenomenon and the Necker cube optical illusion.

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  • 38.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Quantum Darwinism and entropy2022In: Advances in Quantum Chemistry / [ed] Erkki J. Brändas, Rodney J. Bartlett, Cambridge: Elsevier, 2022, Vol. 86, p. 297-321Chapter in book (Refereed)
    Abstract [en]

    In this chapter we will highlight and broaden the concept of Quantum Darwinism to incorporate an extension to thermodynamic open systems. The strategy will be a bit different compared to the conventional approach in that the formulation, rather than offering a fundamental discussion of the classical measurement problem, derives a more general steady-state picture, where ultimately the dissipative organization of the quantum system is properly thermalized and spatio-temporally tuned from first principles. Two cases will be discussed: (i) the human brain and (ii) the black hole. Both are treated as open non-equilibrium systems, where the brain, conjugate to the mind, exhibits negentropic gain, and a thermo-qubit syntax for communication. The second example, a quantum analogue of a black hole, is demonstrated to exhibit Hawking radiation including the explicit connection between the black hole surface area and the entropy. The results are derived from the axiomatic structure of pioneering quantum chemistry with rigorous extensions to open system adaptation in the Schrödinger-Liouville-Bloch formalism at steady state conditions. The approach suggests a prolegomenon for Hilbert's sixth problem.

  • 39.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    Quantum mechanics and the special and general theory of relativity2008In: Advances in Quantum Chemistry, Vol 54: DV-X Alpha for Industrial-Academic Cooperation, 2008, p. 115-132Conference paper (Refereed)
    Abstract [en]

    The old dilemma of quantum mechanics versus the theory of relativity is reconsidered. A first principles relativistically invariant theory will be provided through a model, which is basically quantum mechanical. Moreover, by analytically extending quantum mechanics into the complex plane, it is possible to include dynamical features such as time-, length-, and temperature-scales into the theory. The flexibility of including complex symmetric interactions will in the same way support a transition from firmly quantum mechanical non-local behaviour to a decidedly classical-local appearance. Furthermore, the extended formulation gives rise to so-called Jordan blocks. They will be shown to appear logically in the present generalized dynamical picture and a compelling interpretation is microscopic self-organization (MSO). Not only have the manifestation of quantum-thermal correlations, and the emergence of generic time scales been established, but the present viewpoint also appears to throw new light on the age-old problem of quantum mechanics versus relativity. To bring all these ideas together, we will demonstrate that our model (i) displays the simple occurrence of such a degenerate unit, (ii) demonstrates the link with the Klein-Gordon-Dirac relativistic theory and (iii) provides dynamical features of both special and general relativity theory.

  • 40.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Some Biochemical Reflections on Information and Communication2013In: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology, Heidelberg-New York: Springer Science+Business Media B.V., 2013, p. 75-98Conference paper (Refereed)
    Abstract [en]

    The biochemical aspects of communication have been investigated via anextended framework of original quantum-statistical concepts. The key idea developsfrom the notion of a so-called Spatio-Temporal Neumatic, STN, configuration,an open dissipative structure resting on the boundaries connecting micro-, meso- and macroscopic levels. In this category one finds de novo self-organization of molecular motion, enzymatic catalysis and the self-assembly of nano-structures all the way to biologically relevant processes like cell evolution, cellular neurobiology etc. The possibility to store and communicate coded messages in this enlarged organization is documented and recognized, unifying various proposals of theoretical understanding including in particular the law of Gödelian self-reference. It is demonstrated that intra-cell and inter-cell order leads to differentiation through a Poissonian modus operandi. The latter lacks intrinsic memory, but its statistical nature gives way to something non-intrinsic of teleonomic significance. Various consequences of this idea prompt a broadened notion of communication and information, generating encodable cell differentiation through cell quality value factors resonating through original communication channels accessible through Poisson statistics. It is shown that inter-cell communication is temporally dominated while intra-cell information is largely spatio-controlled. The nested (spatio-temporal) property of the “code of codes” extends from the genetic- through the socio-, ecological- and to the cosmological rank, while taking account of a more stringent and appraisable representation of the contemporary concept of a meme.

  • 41.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
    The equivalence principle from a quantum mechanical perspective2009In: Advances in the theory of atomic and molecular systems / [ed] P. Piecuch, J. Maruani, G. Delgado-Barrio, S. Wilson, Springer Netherlands, 2009, p. 73-92Chapter in book (Other academic)
  • 42.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    There Are Quantum Jumps2015In: Mathematics, ISSN 2227-7390, Vol. 3, no 2, p. 319-328Article in journal (Refereed)
    Abstract [en]

    In this communication we take up the age-old problem of the possibility to incorporate quantum jumps. Unusually, we investigate quantum jumps in an extended quantum setting, but one of rigorous mathematical significance. The general background for this formulation originates in the Balslev-Combes theorem for dilatation analytic Hamiltonians and associated complex symmetric representations. The actual jump is mapped into a Jordan block of order two and a detailed derivation is discussed for the case of the emission of a photon by an atom. The result can be easily reassigned to analogous cases as well as generalized to Segrè characteristics of arbitrary order.

    Download full text (pdf)
    248 Mathematics-03-15-319-328.pdf
  • 43.
    Brändas, Erkki J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Time Asymmetry and the Evolution of Physical Laws2012In: Advances in the Theory of Quantum Systems in Chemistry and Physics, 2012, p. 3-34Conference paper (Refereed)
    Abstract [en]

    In previous studies we have advocated a retarded-advanced sub-dynamics that goes beyond standard probabilistic formulations supplying a wide-range of interpretations. The dilemma of time reversible microscopic physical laws and the irreversible nature of thermodynamical equations are re-examined from this point of view. The subjective character of statistical mechanics, i.e. with respect to the theoretical formulation relative to a given level of description, is reconsidered as well. A complex symmetric ansatz, incorporating both time reversible and time irreversible evolutions charts the evolution of the basic laws of nature and reveals novel orders of organization. Examples are drawn from the self-organizational behaviour of complex biological systems as well as background dependent relativistic structures including Einstein's laws of relativity and the perihelion movement of Mercury. A possible solution to the above mentioned conundrum is provided for, as a consequence of a specific informity rule in combination with a Godelian like decoherence code protection. The theory comprises an interesting cosmological scenario in concert with the second law.

  • 44.
    Brändas, Erkki J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Levitina, Tatiana
    Filter Diagonalization: filtering and postprocessing with prolates.2009In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 180, no 9, p. 1448-1457Article in journal (Refereed)
    Abstract [en]

    A detailed account is given of a recent modification of the Filter Diagonalization technique that serves to analyze a signal spectrum within a selected energy range. Our approach employs for filtering the eigenfunctions of the Finite Fourier Transform, or prolates, which are superior to other filters due to their special properties. In particular, prolates are simultaneously band-limited and highly concentrated at a finite time-interval, producing filters with optimal accuracy. In addition both features are acquired by the convolution of a band-limited function with a prolate, that permits the latter to be interpolated via the Walter and Shen sampling formula, which essentially simplifies the supplementary computations. Rigorous filtering error estimates are obtained. Test calculations illustrate the facilities of the presented modification.

  • 45.
    Brändas, Erkki J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lunell, Sten
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Obituary: Osvaldo Goscinski (1938–2013)2015Other (Other academic)
    Download full text (pdf)
    Osvaldo.obituary.pdf
  • 46.
    Brändas, Erkki J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Poznanski, Roman R.
    Faculty of Informatics and Computing, Universiti Sultan Zainal Abidin, Terengganu, Malaysia.
    Is life quantum Darwinian?2020In: Advances in Quantum Chemistry, Oxford: Elsevier, 2020, Vol. 82, p. 1-11Chapter in book (Refereed)
    Abstract [en]

    This is a short introduction as a complement to the Preface, for those not familiar with the current view of pre-existing quantum biology as a re-evolving subject and its influences concerning the theme “quantum boundaries of life.” We suggest that the information-based quantum Darwinism encapsulates macroscopic quantum potentialities via self-referential amplification. It is shown to play a pivotal role, giving support to the signature of life and consciousness at the quantum-classical transition zone where long-range correlative information is cultivated by energy-entropy dissipation in organisms at multiple levels of hierarchical and functional organization.

  • 47.
    Brändas, Erkki J.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Sabin, John R.
    Preface2018In: Advances in Quantum Chemistry: Volume 77 / [ed] Sabin, JR; Brändas, EJ, Elsevier, 2018Chapter in book (Other academic)
  • 48.
    Brändas, Erkki
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Kryachko, Eugene
    Preface: A Tribute Volume in Honour of Professor Osvaldo Goscinski2004In: Advances in Quantum Chemistry, ISSN 0065-3276, Vol. 47, p. xvii-xviiiArticle in journal (Other scientific)
  • 49.
    Brändas, Erkki
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Kvantkemi.
    Kryachko, Eugene
    Preface, Fundamental World of Quantum Chemistry, Vol III: A Tribute to the Memory of Per-Olov Löwdin2004Other (Other (popular scientific, debate etc.))
  • 50.
    Brändas, Erkki
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Poznanski, Roman
    Comments on "New Project for Scientific Psychology" by Mark Solms2020In: Neuropsychoanalysis, Vol. 22, no 1-2, p. 47-49Article in journal (Refereed)
12 1 - 50 of 94
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