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Volumn 79, Issue 3, 1994, Pages 447-465
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Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory
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Author keywords
[No Author keywords available]
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Indexed keywords
APPROXIMATION THEORY;
ATOMIC PHYSICS;
COMPUTATIONAL METHODS;
COMPUTER SOFTWARE;
CRYSTAL ATOMIC STRUCTURE;
CRYSTAL DEFECTS;
FORTRAN (PROGRAMMING LANGUAGE);
MATHEMATICAL MODELS;
MOLECULAR PHYSICS;
MOLECULAR STRUCTURE;
QUANTUM THEORY;
SURFACES;
AB INITIO PSEUDOPOTENTIALS;
CHEMICAL BINDING;
DENSITY FUNCTIONAL THEORY;
LOCAL DENSITY APPROXIMATION;
PLANE WAVE BASIS;
SUPERCELL;
TOTAL ENERGY;
ELECTRON ENERGY LEVELS;
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EID: 0028428199
PISSN: 00104655
EISSN: None
Source Type: Journal
DOI: 10.1016/0010-4655(94)90187-2 Document Type: Article |
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Times cited : (257)
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References (30)
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