Higher-order symplectic integration in Born-Oppenheimer molecular dynamics
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 24Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 131, no 24
ab initio calculations, molecular dynamics method, potential energy, surfaces, SCF calculations, matrix, trajectories, orbitals
IdentifiersURN: urn:nbn:se:kth:diva-19090DOI: 10.1063/1.3268338ISI: 000273217000011ScopusID: 2-s2.0-73649144532OAI: oai:DiVA.org:kth-19090DiVA: diva2:337137
QC 201005252010-08-052010-08-052011-02-03Bibliographically approved