Topological analysis of real space properties for the solid-state full-potential APW DFT method

Journal of Physics and Chemistry of Solids

Volumn 71, Issue 9, 2010, Pages 1350-1356

  Baranov, Alexey I ^a   Kohout, Miroslav ^a  

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

Author keywords

C. Ab initio calculations; D. Electronic structure

Indexed keywords

AB INITIO CALCULATIONS; C. AB INITIO CALCULATIONS; CRITICAL POINTS; DFT METHOD; ELECTRON DENSITIES; ELECTRON LOCALIZABILITY INDICATOR; EXPERIMENTAL DATA; INTERCONNECTION LINES; KINETIC ENERGY DENSITY; LAPLACIANS; ORBITALS; REAL-SPACE; SOLID-STATE DENSITY; TOPOLOGICAL ANALYSIS;

CALCULATIONS; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; MOLECULAR CRYSTALS; TOPOLOGY; UREA;

ELECTRONIC PROPERTIES;

EID: 77955516218     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2010.06.005     Document Type: Article

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