Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations

International Journal of Quantum Chemistry

Volumn 104, Issue 2 SPEC. ISS., 2005, Pages 110-113

  Evarestov, R A ^a   Smirnov, V P ^a   Tupitsyn, I I ^a   Usvyat, D E ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Chemical bonding; LCAO approximation; Plane wave basis; Population analysis; Wannier functions

Indexed keywords

BAND STRUCTURE; CHEMICAL BONDS; CRYSTALLIZATION; CRYSTALS; DIFFUSION; ELECTRONIC STRUCTURE; KINETIC ENERGY; PROBABILITY DENSITY FUNCTION;

LCAO APPROXIMATION; PLANE-WAVE BASIS; POPULATION ANALYSIS; WANNIER FUNCTIONS;

MAGNESIA;

EID: 23044467572     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20408     Document Type: Conference Paper

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