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Localization of wavefunctions from extended systems using orbital occupation numbers
Author(s) -
Head John D.,
Silva Susil J.
Publication year - 1992
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.560440820
Subject(s) - atomic orbital , wave function , cluster (spacecraft) , coupled cluster , matrix (chemical analysis) , molecular orbital , basis set , physics , slater type orbital , chemistry , atomic physics , quantum mechanics , linear combination of atomic orbitals , density functional theory , molecule , computer science , chromatography , programming language , electron
An algorithm is presented which produces localized cluster region orbitals which may be useful in embedded cluster calculations. The orbital occupation number matrix, n , for a trial set of functions is evaluated using the density matrix computed from an extended system. Surprisingly, when using Hartree–Fock ( HF ) orbitals from finite cluster calculations, several partially occupied orbitals having n ii different from 2 and 0 are found. The localization is accomplished by applying Jacobi transformation to n , mixing surrounding functions with the cluster region, so that the final set of localized functions have ñ ii with either 2 or 0. Numerical examples of the algorithm are given for Li clusters simulating the Li(100) surface. © 1992 John Wiley & Sons, Inc.