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Large unit cell calculations of solids in the CNDO approximation
Author(s) -
Evarestov R. A.,
Lovchikov V. A.
Publication year - 1977
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220790241
Subject(s) - cndo/2 , parametrization (atmospheric modeling) , diamond , linear combination of atomic orbitals , electronic structure , unit (ring theory) , chemistry , computational chemistry , molecule , materials science , atomic physics , molecular physics , physics , quantum mechanics , mathematics , molecular orbital , mathematics education , organic chemistry , radiative transfer
Abstract Equations are obtained describing in the CNDO approximation the electronic states of solids in the framework of the large unit cell approach. The CNDO approximation is applied to first timefor three‐dimensional crystals (diamond and lithium fluoride). The applicability of the CNDO parametrization suggested for molecules for the calculation of electronic states of solids is discussed. The results obtained are compared with those of band structure calculations using the LCAO approximation.