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Tests of the efficiency of an augmented distorted planewave basis in electronic structure calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 23, 235241- p.Article in journal (Refereed) Published
Abstract [en]

An augmented distorted planewave plus local orbital basis set has been developed and implemented in a simple fashion in order to test its efficiency for electronic structure calculations. It is based on the idea of using distorted planewaves (Gygi 1993 Phys. Rev. B 48 11692) as basis functions in the interstitial region instead of ordinary planewaves, as in the usual linearized augmented planewave and augmented planewave plus local orbitals methods. This is shown to lead to a significantly more rapid convergence for open structures as well as a modestly improved convergence for close packed structures.

Place, publisher, year, edition, pages
2008. Vol. 20, no 23, 235241- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-98058DOI: 10.1088/0953-8984/20/23/235241ISI: 000256172800043OAI: oai:DiVA.org:uu-98058DiVA: diva2:173227
Available from: 2009-02-12 Created: 2009-02-12 Last updated: 2012-03-29Bibliographically approved
In thesis
1. Distorted Space and Multipoles in Electronic Structure Calculations
Open this publication in new window or tab >>Distorted Space and Multipoles in Electronic Structure Calculations
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis concerns methods for electronic structure calculations and some applications of the methods.

The augmented planewave (APW) basis set and it’s relatives LAPW (linearised APW) and APW+lo (local orbitals) have been widely used for electronic structure calculations. Here a modification of the APW basis set based on a transformation of the basis functions from a curvilinear coordinate system. Applications to a few test systems show that the modified basis set may speed up electronic structure calculations of sparse systems.

The local density approximation (LDA) is used in density functional theory. Although it is the simplest possible approximation possible for the unknown exchange-correlation energy functional, it has proven to give quite accurate results for a wide range of systems. LDA fails in systems where the non-local effects are important. By including non-local effects by adding an orbital dependent term to the energy functional, through for example the LDA+U method, the calculated properties of many materials are closer to experimental observations. In the thesis the most general formulation of the LDA+U method is presented and a new way of interpreting the results of a calculations by formulating the orbital dependent part of the energy functional in terms of multipole momentum tensors. Applications to some early actinide systems leads to a reformulations of Hund’s rules for polarisations associated with the spin and orbital magnetic moment and a suggestion for similar rules, Katt’s rules, valid in the strong spin orbit coupling regime.

Place, publisher, year, edition, pages
Uppsala: Universitetsbiblioteket, 2009. 64 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 601
Keyword
Physics, materials science, condensed matter theory, density functional theory, Magnetism
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-9553 (URN)978-91-554-7407-2 (ISBN)
Public defence
2009-03-06, Å80101, Ångsträmlaboratoriet, Lägerhyddsv. 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2009-02-12 Created: 2009-02-12 Last updated: 2009-05-28Bibliographically approved

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Nordström, Lars

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