An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

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dc.creatorKühne, Thomas D.
dc.creatorKrack, Matthias
dc.creatorMohamed, Fawzi R.
dc.creatorParrinello, Michele
dc.date2006-10-19
dc.date2006-12-20
dc.date.accessioned2026-07-07T07:46:08Z
dc.date.available2026-07-07T07:46:08Z
dc.descriptionWe present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of magnitude has been observed, which allows ab-initio molecular dynamics of much larger time and length scales than previously thought feasible. It will be demonstrated that the dynamics is correctly reproduced and that high accuracy can be maintained throughout for systems ranging from insulators to semiconductors and even to metals in condensed phases. This development considerably extends the scope of ab-initio simulations.
dc.description4 pages, 3 figures; Accepted by Phys. Rev. Lett. for publication
dc.identifierhttps://arxiv.org/abs/cond-mat/0610552
dc.identifierhttp://arxiv.org/abs/cond-mat/0610552
dc.identifierPhys. Rev. Lett. 98, 066401 (2007)
dc.identifierdoi:10.1103/PhysRevLett.98.066401
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/123733
dc.subjectMaterials Science
dc.subjectSoft Condensed Matter
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleAn Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
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