Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

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dc.creatorAlonso, J. L.
dc.creatorAndrade, Xavier
dc.creatorEchenique, Pablo
dc.creatorFalceto, Fernando
dc.creatorPrada-Gracia, Diego
dc.creatorRubio, Angel
dc.date2007-10-17
dc.date2008-08-29
dc.date.accessioned2026-07-07T09:58:57Z
dc.date.available2026-07-07T09:58:57Z
dc.descriptionA new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.
dc.description5 pages, 3 color figures, revtex4 package
dc.identifierhttps://arxiv.org/abs/0710.3321
dc.identifierhttp://arxiv.org/abs/0710.3321
dc.identifierPhysical Review Letters 101 (2008) 096403
dc.identifierdoi:10.1103/PhysRevLett.101.096403
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/167867
dc.subjectMaterials Science
dc.subjectComputational Physics
dc.titleEfficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
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