Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

Journal of Chemical Physics

Volumn 121, Issue 13, 2004, Pages 6186-6194

  Miyazaki, T ^a   Bowler, D R ^b   Choudhury, R ^b   Gillan, M J ^b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; FRACTALS; HAMILTONIANS; MATHEMATICAL MODELS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ATOMIC FORCE ALGORITHMS; LINEAR SCALING; QUANTUM CHEMISTRY;

ELECTRONIC STRUCTURE;

EID: 7044245777     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1787832     Document Type: Article

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