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Pseudopotentials and modelpotentials
Author(s) -
Cao Xiaoyan,
Dolg Michael
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.28
Subject(s) - pseudopotential , electronic structure , ab initio , hamiltonian (control theory) , density functional theory , wave function , valence (chemistry) , physics , quantum mechanics , computational chemistry , theoretical physics , chemistry , mathematics , mathematical optimization
The basic assumptions of quantum chemical ab initio valence‐only (VO) schemes, i.e., pseudopotential and modelpotential approaches, are briefly discussed. Both effective core potential schemes lead to a reduction of the computational effort for wavefunction‐based as well as density functional theory electronic structure calculations in comparison to corresponding all‐electron treatments and allow to include the most important relativistic contributions implicitly into formally nonrelativistic calculations by means of a suitable parameterization of the VO model Hamiltonian. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 200‐210 DOI: 10.1002/wcms.28 This article is categorized under: Structure and Mechanism > Molecular Structures Electronic Structure Theory > Ab Initio Electronic Structure Methods