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Symmetry‐adapted perturbation theory of intermolecular forces
Author(s) -
Szalewicz Krzysztof
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.86
Subject(s) - perturbation theory (quantum mechanics) , intermolecular force , ab initio , symmetry (geometry) , electronic structure , density functional theory , perturbation (astronomy) , statistical physics , physics , theoretical physics , quantum mechanics , molecule , mathematics , geometry
Basic concepts and most recent developments of symmetry‐adapted perturbation theory (SAPT) are described. In particular, the methods that combine SAPT with density‐functional theory are discussed. It is explained how SAPT allows one to predict and understand the structure and properties of clusters and condensed phase. The broadest range of such predictions can be achieved by constructing potential energy surfaces from a set of SAPT interaction energies and using these surfaces in nuclear dynamics calculations. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods