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Title: 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:
 [1];  [1]
  1. 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:
Journal Article: 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. 2014. "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},
url = {https://www.osti.gov/biblio/1184028}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1063/1.4898803

Citation Metrics:
Cited by: 42 works
Citation information provided by
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