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Title: Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

Abstract

Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Authors:
 [1];  [1];  [1];  [1]
  1. 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) (SC-22); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1422959
Report Number(s):
LA-UR-14-29698
Journal ID: ISSN 0021-9606; TRN: US1801675
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Martínez, Enrique, Cawkwell, Marc J., Voter, Arthur F., and Niklasson, Anders M. N.. Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics. United States: N. p., 2015. Web. doi:10.1063/1.4917546.
Martínez, Enrique, Cawkwell, Marc J., Voter, Arthur F., & Niklasson, Anders M. N.. Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics. United States. doi:10.1063/1.4917546.
Martínez, Enrique, Cawkwell, Marc J., Voter, Arthur F., and Niklasson, Anders M. N.. Tue . "Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics". United States. doi:10.1063/1.4917546. https://www.osti.gov/servlets/purl/1422959.
@article{osti_1422959,
title = {Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics},
author = {Martínez, Enrique and Cawkwell, Marc J. and Voter, Arthur F. and Niklasson, Anders M. N.},
abstractNote = {Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.},
doi = {10.1063/1.4917546},
journal = {Journal of Chemical Physics},
number = 15,
volume = 142,
place = {United States},
year = {Tue Apr 21 00:00:00 EDT 2015},
month = {Tue Apr 21 00:00:00 EDT 2015}
}

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Cited by: 8 works
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Works referenced in this record:

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

  • Elstner, M.; Porezag, D.; Jungnickel, G.
  • Physical Review B, Vol. 58, Issue 11, p. 7260-7268
  • DOI: 10.1103/PhysRevB.58.7260

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965