Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Niklasson, Anders M. N.,; Cawkwell, Marc J.

doi:10.1063/1.4898803

Title: Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4898803· OSTI ID:22310740

Niklasson, Anders M. N.,; Cawkwell, Marc J. ^[1]

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.

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OSTI ID:: 22310740

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 16; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Graph-based linear scaling electronic structure theory Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A. The Journal of Chemical Physics, Vol. 144, Issue 23 https://doi.org/10.1063/1.4952650	journal	June 2016
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Graph-based linear scaling electronic structure theory Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A. arXiv https://doi.org/10.48550/arxiv.1603.00937	text	January 2016
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Title: Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

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