Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3268338
Keywords
ab initio calculations; molecular dynamics method; potential energy surfaces; SCF calculations
Funding
- U. S. Department of Energy [DE-AC5206NA25396]
- Vetenskapsradet
- Jernkontoret
- Stiftelsen for Strategisk Forskning
- Kungliga Vetenskapsakademien
- ERC
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The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, Phys. Rev. Lett. 100, 123004 (2008); Phys. Rev. Lett. 97, 123001 (2006)] 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 sixth order have been adapted and optimized 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.
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