Use of the Symmetry-Adapted Atomic Orbitals in the Large Unit Cell Approach to Solids

Autor:	Robert A. Evarestov, V. A. Lovchikov
Rok vydání:	1979
Předmět:	Crystal CNDO/2 Atomic orbital Computational chemistry Chemistry Molecular orbital Atomic physics Condensed Matter Physics Linear combination Unit (ring theory) Symmetry (physics) Differential (mathematics) Electronic Optical and Magnetic Materials
Zdroj:	Physica Status Solidi (b). 93:469-482
ISSN:	1521-3951 0370-1972
DOI:	10.1002/pssb.2220930203
Popis:	The use of symmetry-adapted linear combinations (SALC) of atomic orbitals in large unit cell (LUC) calculations of solids is considered. A procedure is proposed of SALC generation being convenient for the automation in computer calculations. It is shown that the use of the SALC in the semiempirical LUC calculations has advantages in essential computer time and memory savings and in simple distinction of the infinite crystal band states from the molecular orbitals obtained. The results of complete neglect of differential overlap (CNDO) calculations of LiF crystal LUC's in Li8F8 and Li32F32 are discussed. [Russian Text Ignored].
Databáze:	OpenAIRE
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