Domain-averaged Fermi-hole analysis for solids

Journal of Chemical Physics

Volumn 137, Issue 21, 2012, Pages

  Baranov, Alexey I ^a   Ponec, Robert ^b   Kohout, Miroslav ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL APPROACH; BONDING DESCRIPTION; BONDING PATTERNS; COVALENT SOLIDS; DFT CALCULATION; EXTENDED SYSTEMS; FERMI HOLES; MOLECULAR SYSTEMS; NON-TRIVIAL; ORBITALS; VISUAL REPRESENTATIONS; WANNIER;

DENSITY FUNCTIONAL THEORY; SODIUM; SODIUM CHLORIDE;

HYDROGEN;

COPPER; DIAMOND; GRAPHITE; HYDROGEN; SODIUM; SODIUM CHLORIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY;

COPPER; DIAMOND; GRAPHITE; HYDROGEN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SODIUM; SODIUM CHLORIDE;

EID: 84870933484     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4768920     Document Type: Article

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