Study of LCAO-MO calculation by using completely numerical basis functions

Choice of basis functions is decisive in LCAO-MO method to calculate accurately MOs of a molecule under complicated electric/magnetic potential. For such situation, calculating basis functions analytically is generally difficult. To obtain them, the new numerical calculating method based on matrix o...

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Bibliographic Details
Published inIOP conference series. Materials Science and Engineering Vol. 835; no. 1; pp. 12013 - 12020
Main Author Nakagawa, Katsumi
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.04.2020
Subjects
Basis functions
Electric potential
Face centered cubic lattice
Mathematical analysis
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Summary:Choice of basis functions is decisive in LCAO-MO method to calculate accurately MOs of a molecule under complicated electric/magnetic potential. For such situation, calculating basis functions analytically is generally difficult. To obtain them, the new numerical calculating method based on matrix operation and the new sample point system based on FCC lattice were proposed. Further LCAO-MO calculation using basis functions calculated by this method was applied for small molecules under inner electric potential and showed reasonable results. Finally, two challenges to apply this method for arbitrary magnetic potential are clarified.
ISSN:1757-8981
1757-899X
DOI:10.1088/1757-899X/835/1/012013