CIF2Cell: Generating geometries for electronic structure programs

Computer Physics Communications

Volumn 182, Issue 5, 2011, Pages 1183-1186

  Björkman, Torbjörn ^a  

^a AALTO UNIVERSITY   (Finland)

Author keywords

Crystallographic databases; Crystallography; Electron density of states and band structure of crystalline solids; Electronic structure calculations; Structure of solids and liquids

Indexed keywords

ATOMIC POSITIONS; BRAVAIS LATTICES; CRYSTALLOGRAPHIC DATABASE; CRYSTALLOGRAPHIC INFORMATION; CRYSTALLOGRAPHIC PARAMETERS; ELECTRON DENSITY OF STATE; ELECTRONIC STRUCTURE CALCULATIONS; OUTPUT INTERFACE; SPACE GROUPS; STRUCTURE OF SOLIDS AND LIQUIDS; SUPER CELL; WYCKOFF POSITIONS;

BAND STRUCTURE; CARRIER CONCENTRATION; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MINERALOGY; SINGLE CRYSTALS; VECTOR SPACES;

DENSITY OF LIQUIDS;

EID: 79952005587     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.01.013     Document Type: Article

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