Premium
Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods
Author(s) -
Tokmachev A. M.,
Tchougréeff A. L.
Publication year - 2001
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.1305
Subject(s) - quantum , wave function , renormalization , perturbation (astronomy) , quantum mechanics , physics , perturbation theory (quantum mechanics) , free energy perturbation , mechanical system , molecular dynamics , classical mechanics , statistical physics , computer science , artificial intelligence
The problem of conjunction between quantum and classical parts in hybrid quantum mechanical/molecular mechanical methods is considered. The form of the junction is deduced with use of the perturbation expansion on the assumption that the wave function underlying molecular mechanics is of the antisymmetrized product of strictly localized geminals type. The renormalization of the potential energy surfaces of the combined system due to interaction between quantum and classical subsystems is represented as a sum of contributions with transparent physical sense. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 39–47, 2001