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Multiple time scale Hartree–Fock molecular dynamics
Author(s) -
Hartke Bernd,
Gibson Douglas A.,
Carter Emily A.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560450109
Subject(s) - ab initio , molecular dynamics , statistical physics , simple (philosophy) , hartree–fock method , scale (ratio) , ab initio quantum chemistry methods , computational chemistry , physics , chemistry , quantum mechanics , molecule , philosophy , epistemology
Abstract This is the first application of a rigorous, established multiple time‐step method to ab initio molecular dynamics. The resulting algorithm is conceptually simple and easy to implement, but very effective. It translates the large mass differences present in ab initio molecular dynamics into substantial savings in computer time while retaining high accuracy. This transforms ab initio molecular dynamics from a desirable but prohibitively expensive possibility into a viable method, at least for short‐time phenomena in small systems or for otherwise inaccessibly complicated potential energy surfaces. © 1993 John Wiley & Sons, Inc.