Generalized extended Lagrangian Born-Oppenheimer molecular dynamics
Abstract
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.
- Authors:
-
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1184028
- Alternate Identifier(s):
- OSTI ID: 1212192; OSTI ID: 1416453
- Grant/Contract Number:
- AC52-06NA25396; FWP#LANL20101053
- Resource Type:
- Published Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; molecular dynamics; Lagrangian mechanics; equations of motion; ground states; potential energy surfaces
Citation Formats
Niklasson, Anders M. N., and Cawkwell, Marc J. Generalized extended Lagrangian Born-Oppenheimer molecular dynamics. United States: N. p., 2014.
Web. doi:10.1063/1.4898803.
Niklasson, Anders M. N., & Cawkwell, Marc J. Generalized extended Lagrangian Born-Oppenheimer molecular dynamics. United States. https://doi.org/10.1063/1.4898803
Niklasson, Anders M. N., and Cawkwell, Marc J. Wed .
"Generalized extended Lagrangian Born-Oppenheimer molecular dynamics". United States. https://doi.org/10.1063/1.4898803.
@article{osti_1184028,
title = {Generalized extended Lagrangian Born-Oppenheimer molecular dynamics},
author = {Niklasson, Anders M. N. and Cawkwell, Marc J.},
abstractNote = {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.},
doi = {10.1063/1.4898803},
journal = {Journal of Chemical Physics},
number = 16,
volume = 141,
place = {United States},
year = {Wed Oct 29 00:00:00 EDT 2014},
month = {Wed Oct 29 00:00:00 EDT 2014}
}
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https://doi.org/10.1063/1.4898803
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