Higher-order symplectic Born-Oppenheimer molecular dynamics

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Journal of Chem Physics

OSTI ID:956422

Niklasson, Anders ^[1]; Bock, Nicolas ^[1]; Challacombe, Matt ^[1]; Odell, Anders ^[2]; Delin, Anna ^[2]; Johansson, Borje ^[2]

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1. Los Alamos National Laboratory
2. RIT

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.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC52-06NA25396
• OSTI ID: 956422
• Report Number(s): LA-UR-09-00912; LA-UR-09-912; TRN: US1004058
• Journal Information: Journal of Chem Physics, Journal Name: Journal of Chem Physics
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
DEGREES OF FREEDOM
LAGRANGIAN FUNCTION
POTENTIAL ENERGY
BORN-OPPENHEIMER APPROXIMATION
MOLECULAR DYNAMICS METHOD