A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions

Computational Materials Science

Volumn 38, Issue 4, 2007, Pages 642-652

  Nakano, Aiichiro ^a   Kalia, Rajiv K ^a   Nomura, Ken ichi ^a   Sharma, Ashish ^a   Vashishta, Priya ^a   Shimojo, Fuyuki ^a,b   van Duin, Adri C T ^c   Goddard, William A ^c   Biswas, Rupak ^d   Srivastava, Deepak ^d  

^a Department of Physics and Astronomy ^*  (United States)

^b KUMAMOTO UNIVERSITY   (Japan)

^c California Institute of Technology   (United States)

^d NASA AMES RESEARCH CENTER   (United States)

Author keywords

Density functional theory; Molecular dynamics; Parallel computing; Quantum mechanics; Reactive force field

Indexed keywords

ALGORITHMS; ATOMIC PHYSICS; CERAMIC MATERIALS; COMPUTER SIMULATION; EXPLOSIVES; QUANTUM THEORY; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY; REACTIVE FORCE FIELDS; TUNABLE HIERARCHICAL CELLULAR-DECOMPOSITION (THCD);

MOLECULAR DYNAMICS;

EID: 33846340428     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.04.012     Document Type: Article

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