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Mixed Quantum/Classical Molecular Dynamics Simulations of Chemical Reactions in Clusters and in Solids
Author(s) -
Benny Gerber R.,
Alimi Roger
Publication year - 1991
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.199100044
Subject(s) - chemistry , quantum , degrees of freedom (physics and chemistry) , statistical physics , quantum dynamics , atom (system on chip) , photodissociation , molecular dynamics , simple (philosophy) , classical mechanics , range (aeronautics) , field (mathematics) , quantum mechanics , computational chemistry , physics , philosophy , materials science , mathematics , photochemistry , epistemology , computer science , pure mathematics , composite material , embedded system
An overview is given of a recent method for dynamical simulations of many‐atom systems, which incorporates also important quantum effects. The method treats a few pertinent degrees of freedom (e.g., a light atom) by time‐dependent wavepackets and all the other coordinates by classical trajectories. The classical and quantum subsystems are coupled in this approach by a hybrid quantum/classical Time‐Dependent Self‐Consistent Field (TDSCF) approximation. The properties, validity, range, and limitations of this method are discussed, and numerical tests of its accuracy are presented for simple model systems. The method is illustrated by applications to photodissociation of HI molecules in solid Xe and in Xe clusters of different sizes. The scope of potential applications, open problems, and possible directions of extending the method are discussed.