Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations

Computational Materials Science

Volumn 39, Issue 3, 2007, Pages 705-708

  Taylor, DeCarlos E ^a   Karasiev, V V ^b,c   Runge, Keith ^b   Trickey, S B ^b   Harris, Frank E ^b,d  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b UNIVERSITY OF FLORIDA   (United States)

^c INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^d UNIVERSITY OF UTAH   (United States)

Author keywords

Molecular dynamics; Multi scale simulations; Quantum forces

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; FORCE MEASUREMENT; MOLECULAR DYNAMICS;

CLASSICAL PAIR POTENTIAL; COUPLED-CLUSTER FORCES; MULTI-SCALE SIMULATIONS; QUANTUM FORCES;

QUANTUM THEORY;

EID: 34247116058     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.09.011     Document Type: Article

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