skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Higher-order symplectic Born-Oppenheimer molecular dynamics

Abstract

The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.

Authors:
 [1];  [1];  [1];  [2];  [2];  [2]
  1. Los Alamos National Laboratory
  2. RIT
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
956422
Report Number(s):
LA-UR-09-00912; LA-UR-09-912
TRN: US1004058
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article
Journal Name:
Journal of Chem Physics
Additional Journal Information:
Journal Name: Journal of Chem Physics
Country of Publication:
United States
Language:
English
Subject:
74; ACCURACY; DEGREES OF FREEDOM; LAGRANGIAN FUNCTION; POTENTIAL ENERGY; BORN-OPPENHEIMER APPROXIMATION; MOLECULAR DYNAMICS METHOD

Citation Formats

Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, and Johansson, Borje. Higher-order symplectic Born-Oppenheimer molecular dynamics. United States: N. p., 2009. Web.
Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, & Johansson, Borje. Higher-order symplectic Born-Oppenheimer molecular dynamics. United States.
Niklasson, Anders, Bock, Nicolas, Challacombe, Matt, Odell, Anders, Delin, Anna, and Johansson, Borje. Thu . "Higher-order symplectic Born-Oppenheimer molecular dynamics". United States. https://www.osti.gov/servlets/purl/956422.
@article{osti_956422,
title = {Higher-order symplectic Born-Oppenheimer molecular dynamics},
author = {Niklasson, Anders and Bock, Nicolas and Challacombe, Matt and Odell, Anders and Delin, Anna and Johansson, Borje},
abstractNote = {The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.},
doi = {},
journal = {Journal of Chem Physics},
number = ,
volume = ,
place = {United States},
year = {2009},
month = {1}
}