"Learn on the fly": A hybrid classical and quantum-mechanical molecular dynamics simulation

Physical Review Letters

Volumn 93, Issue 17, 2004, Pages

  Csányi, Gabor ^a   Albaret, T ^c   Payne, M C ^a   De Vita, A ^b,c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b KING'S COLLEGE LONDON   (United Kingdom)

^c UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY VALUE PROBLEMS; COMPUTER SIMULATION; CRACK PROPAGATION; HAMILTONIANS; MOLECULAR DYNAMICS; OPTIMIZATION; PARAMETER ESTIMATION; SILICON; TENSILE STRESS;

DENSITY FUNCTIONAL THEORY (DFT); HYBRID MOLECULAR DYNAMICS; QUANTUM-MECHANICAL EMBEDDING; SILICON SYSTEMS;

QUANTUM THEORY;

EID: 19744381314     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.175503     Document Type: Article

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