Time-reversible Born-Oppenheimer molecular dynamics
2006 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 97, no 12, 123001- p.Article in journal (Refereed) Published
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the nonlinearity and incompleteness of the self-consistent field procedure. With a time-reversible lossless propagation the simulated dynamics is stabilized with respect to a systematic long-term energy drift and the number of self-consistency cycles can be kept low thanks to a good initial guess given from the electronic propagation. The proposed molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation, which preserves a detailed balance between propagation forwards and backwards in time.
Place, publisher, year, edition, pages
2006. Vol. 97, no 12, 123001- p.
DENSITY-FUNCTIONAL THEORY, 1ST PRINCIPLES SIMULATIONS, CAR-PARRINELLO, CONVERGENCE ACCELERATION, CLASSICAL TRAJECTORIES, INTEGRATORS, SURFACE, MATRIX, ACCURACY, ORBITALS
IdentifiersURN: urn:nbn:se:kth:diva-37719DOI: 10.1103/PhysRevLett.97.123001ISI: 000240680400020ScopusID: 2-s2.0-33748775457OAI: oai:DiVA.org:kth-37719DiVA: diva2:434992
QC 201108162011-08-162011-08-162011-08-16Bibliographically approved