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First principles molecular dynamics without self-consistent field optimization
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 4, 044117- p.Article in journal (Refereed) Published
Abstract [en]

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations. (C) 2014 AIP Publishing LLC.

Place, publisher, year, edition, pages
2014. Vol. 140, no 4, 044117- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-220813DOI: 10.1063/1.4862907ISI: 000331211700025OAI: oai:DiVA.org:uu-220813DiVA: diva2:706640
Available from: 2014-03-21 Created: 2014-03-20 Last updated: 2014-03-21Bibliographically approved

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