Recent Developments in ab initio Thermodynamics

International Journal of Quantum Chemistry

Volumn 77, Issue 5, 2000, Pages 871-879

  Alfe D ^a   De Wijs, G A ^b   Kresse, G ^d   Gillan, M J ^a,c  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b Research Inst for Materials   (Netherlands)

^c DARESBURY LABORATORY   (United Kingdom)

^d NONE

Author keywords

Ab initio; Density functional theory; Free energy; Molecular dynamics; Statistical mechanics

Indexed keywords

EID: 0000354238     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)77:5<871::AID-QUA8>3.0.CO;2-3     Document Type: Article

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