High-precision calculation of hartree-fock energy of crystals

Journal of Computational Chemistry

Volumn 29, Issue 13, 2008, Pages 2098-2106

  Gillan, M J ^a   Alfe D ^a   De Gironcoli, S ^b   Manby, F R ^c  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Crystal; Hartree fock; High accuracy; Plane wave; Pseudopotential; Solid

Indexed keywords

CHLORINE COMPOUNDS; CRYSTAL CHEMISTRY; CRYSTALLOGRAPHY; CRYSTALS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; SURFACE STRUCTURE; TIME VARYING SYSTEMS;

ATOMIC CLUSTERS; BULK CRYSTALS; COHESIVE ENERGIES; CRYSTAL; HARTREE-FOCK; HARTREE-FOCK ENERGIES; HIGH ACCURACY; HIGH-PRECISION; PLANE WAVE; PLANE-WAVE BASIS; PSEUDO-POTENTIALS; PSEUDOPOTENTIAL; SOLID; TOTAL ENERGIES;

POWDERS;

EID: 50149115761     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21033     Document Type: Article

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