Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Computational Materials Science

Volumn 6, Issue 1, 1996, Pages 15-50

  Kresse, G ^a   Furthmuller J ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM MECHANICAL CALCULATIONS; BROYDEN-LIKE AND PULAY-LIKE MIXING METHODS; CONJUGATE GRADIENT METHODS; FINITE TEMPERATURE DENSITY FUNCTIONAL THEORY; KOHN SHAM HAMILTONIAN; LINEAR TETRAHEDRON METHOD; PLANE WAVE BASIS SET; PSEUDOPOTENTIALS;

ALGORITHMS; CARRIER CONCENTRATION; DEGREES OF FREEDOM (MECHANICS); FREE ENERGY; ITERATIVE METHODS; OPTIMIZATION; QUANTUM THEORY; SEMICONDUCTOR MATERIALS;

METALS;

EID: 0030190741     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/0927-0256(96)00008-0     Document Type: Article

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