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Volumn 110, Issue 12, 2010, Pages 2172-2178
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Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations
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Author keywords
Born Oppenheimer molecular dynamics simulations; Density functional theory; Finite systems; Thermostats
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Indexed keywords
BORN-OPPENHEIMER MOLECULAR DYNAMICS;
BORN-OPPENHEIMER MOLECULAR DYNAMICS SIMULATIONS;
COPPER DIMERS;
FINITE SYSTEMS;
HEAT CAPACITIES;
HEAT CAPACITY CURVES;
IDEAL GAS;
PHASE SPACE DISTRIBUTIONS;
POLYATOMICS;
TEMPERATURE DEPENDENCIES;
TEMPERATURE PROFILES;
DYNAMICS;
MOLECULAR DYNAMICS;
PHASE SPACE METHODS;
SPECIFIC HEAT;
THERMOSTATS;
DENSITY FUNCTIONAL THEORY;
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EID: 77955131416
PISSN: 00207608
EISSN: 1097461X
Source Type: Journal
DOI: 10.1002/qua.22518 Document Type: Article |
Times cited : (21)
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References (14)
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