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Transforming Gaussians into Wannier functions using inversion of cyclic matrix
Author(s) -
Iyakutti K.,
Thiagarajan M.,
Kumarasamy K.
Publication year - 1991
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.560400512
Subject(s) - wannier function , inversion (geology) , inverse , atomic orbital , matrix (chemical analysis) , wave function , physics , quantum mechanics , computational chemistry , chemistry , mathematics , geology , geometry , electron , paleontology , chromatography , structural basin
Abstract One‐dimensional Gaussians are transformed into orthonormalized atomic orbitals ( OAOS ) using the inverse of the cyclic overlap matrix. During that process it was found that these OAOS are nothing but the Wannier functions and have properties similar to the Wannier functions obtained by Wannier himself from Gaussians using a different method. The present method gives rise to a better Wannier function with less distortion.