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Título

A remedy for zero-point energy problems in classical trajectories. A combined semiclassical/clasical molecular dynamics algorithm

AutorAlimi, R.; García Vela, Alberto ; Gerber, R.B.
Fecha de publicación1992
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 96: 2034 (1992)
ResumenA new method is proposed for dealing with difficulties in molecular dynamics (MD) simulations caused by nonpreservation of zero-point energies (ZPE) in classical dynamics. Specifically addressed is a difficulty, for molecules held in weakly bound clusters, of energy flow from the initial ZPE of stiff molecular vibrations into soft cluster modes, causing unphysical dissociation or melting of the cluster. The remedy proposed is a classicallike MD algorithm, which treats the stiff modes by semiclassical Gaussian wave packets and the soft modes by classical dynamics, using the time-dependent self-consistent field (TDSCF) approach to couple the classical and the semiclassical modes. The resulting algorithm is very similar in form to classical MD, is computationally simple, stable, and appears free of unphysical effects. The method is illustrated by test applications to models of the clusters I2He and (HBr)2 in the ground states, which dissociate at the expense of their ZPE classically, but remain stable in the new method. @ 1992 American Institute of Physics
URIhttp://hdl.handle.net/10261/80943
DOI10.1063/1.462106
Identificadoresdoi: 10.1063/1.462106
issn: 0021-9606
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