Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

Computer Physics Communications

Volumn 180, Issue 10, 2009, Pages 1753-1759

  Perger, W F ^a   Criswell, J ^a   Civalleri, B ^b   Dovesi, R ^b  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

Constants; Elastic; Second order

Indexed keywords

AB INITIO CALCULATIONS; ANALYTICAL GRADIENTS; APPLIED STRAIN; AUTOMATED PROCEDURES; COMPUTATIONAL PARAMETERS; CONSTANTS; CRYSTAL CLASS; CRYSTALLINE SYSTEMS; DEFAULT VALUES; ELASTIC; INPUT FILES; NUMERICAL ACCURACY; POINT GROUP SYMMETRY; SECOND DERIVATIVES; SECOND ORDERS; SECOND-ORDER; TEST CASE;

CRYSTALLINE MATERIALS; ELASTIC CONSTANTS;

CRYSTAL SYMMETRY;

EID: 69349101370     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.04.022     Document Type: Article

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