Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Computer Physics Communications

Volumn 192, Issue , 2015, Pages 60-69

  Levchenko, Sergey V ^a   Ren, Xinguo ^b   Wieferink, Jürgen ^a   Johanni, Rainer ^a   Rinke, Patrick ^a   Blum, Volker ^c   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c Duke University   (United States)

Author keywords

All electron; Density functional theory; Exact exchange; Hartree Fock approximation; Hybrid functionals; Linear scaling; Numeric atomic orbitals

Indexed keywords

ATOMS; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; GALLIUM ARSENIDE; HARTREE APPROXIMATION; III-V SEMICONDUCTORS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; SEMICONDUCTING GALLIUM ARSENIDE;

ATOMIC ORBITAL; COMPUTATIONAL ASPECTS; ELECTRONIC STRUCTURE CALCULATIONS; EXACT EXCHANGE; HARTREE-FOCK EXCHANGES; HYBRID FUNCTIONALS; LINEAR SCALING; PARALLEL IMPLEMENTATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84928067647     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2015.02.021     Document Type: Article

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