Adaptive smearing for Brillouin zone integration

International Journal of Quantum Chemistry

Volumn 111, Issue 5, 2011, Pages 1025-1030

  Björkman, Torbjörn ^a   Grånäs, Oscar ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

band structure methods; Brillouin zone integration; Gaussian smearing; magnetocrystalline anisotropy energy

Indexed keywords

BRILLOUIN ZONE INTEGRATION; CONVERGENCE PROPERTIES; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY RESOLUTIONS; FREE PARAMETERS; GAUSSIAN SMEARING; GAUSSIANS; K-SPACE; MAGNETOCRYSTALLINE ANISOTROPY ENERGY;

BAND STRUCTURE; ELECTRONIC STRUCTURE; MAGNETOCRYSTALLINE ANISOTROPY;

GAUSSIAN DISTRIBUTION;

EID: 79551568096     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22476     Document Type: Article

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