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Calculations of molecules, clusters, and solids with a simplified LCAO‐DFT‐LDA scheme
Author(s) -
Seifert G.,
Porezag D.,
Frauenheim Th.
Publication year - 1996
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/(sici)1097-461x(1996)58:2<185::aid-qua7>3.0.co;2-u
Subject(s) - linear combination of atomic orbitals , molecule , electronic structure , series (stratigraphy) , molecular dynamics , chemistry , scheme (mathematics) , computational chemistry , statistical physics , atomic physics , molecular physics , physics , quantum mechanics , molecular orbital , mathematics , mathematical analysis , paleontology , biology
A simplified LCAO‐DFT‐LDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. Forces on the atoms are calculated in a semiempirical way considering the electronic states. The small computational effort of this treatment allows one to perform molecular dynamics ( MD ) simulations of molecules and clusters up to a few hundred atoms as well as corresponding simulations of condensed systems within the Born‐Oppenheimer approximation. The accuracy of the method is illustrated by the results of calculations for a series of small molecules and clusters. © 1996 John Wiley & Sons, Inc.