Next generation extended Lagrangian first principles molecular dynamics
Abstract
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of rst principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Materials systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born- Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground state optimization prior to themore »
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1463545
- Alternate Identifier(s):
- OSTI ID: 1373986
- Report Number(s):
- LA-UR-17-23007
Journal ID: ISSN 0021-9606
- Grant/Contract Number:
- AC52-06NA25396; LANL2014E8AN
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: 5; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; Mathematics; Molecular dynamics, electronic structure theory
Citation Formats
Niklasson, Anders M. N. Next generation extended Lagrangian first principles molecular dynamics. United States: N. p., 2017.
Web. doi:10.1063/1.4985893.
Niklasson, Anders M. N. Next generation extended Lagrangian first principles molecular dynamics. United States. https://doi.org/10.1063/1.4985893
Niklasson, Anders M. N. Fri .
"Next generation extended Lagrangian first principles molecular dynamics". United States. https://doi.org/10.1063/1.4985893. https://www.osti.gov/servlets/purl/1463545.
@article{osti_1463545,
title = {Next generation extended Lagrangian first principles molecular dynamics},
author = {Niklasson, Anders M. N.},
abstractNote = {Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of rst principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Materials systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born- Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on-the- y updates of the kernel, this formulation provides an efficient and general framework for quantum based Born-Oppenheimer molecular dynamics simulations.},
doi = {10.1063/1.4985893},
journal = {Journal of Chemical Physics},
number = 5,
volume = 147,
place = {United States},
year = {2017},
month = {8}
}
Web of Science
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