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Title: Higher-order symplectic Born-Oppenheimer molecular dynamics

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:
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
Resource Relation:
Journal Name: Journal of Chem Physics
Research Org:
Los Alamos National Laboratory (LANL)
Sponsoring Org:
DOE
Country of Publication:
United States
Language:
English
Subject:
74; ACCURACY; DEGREES OF FREEDOM; LAGRANGIAN FUNCTION; POTENTIAL ENERGY; BORN-OPPENHEIMER APPROXIMATION; MOLECULAR DYNAMICS METHOD