Higher-order symplectic Born-Oppenheimer molecular dynamics
Journal Article
·
· Journal of Chem Physics
OSTI ID:956422
- Los Alamos National Laboratory
- 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
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