Reactive molecular dynamics: Numerical methods and algorithmic techniques

SIAM Journal on Scientific Computing

Volumn 34, Issue 1, 2012, Pages

  Aktulga, Hasan Metin ^a   Pandit, Sagar A ^b   Van Duin, Adri C T ^c   Grama, Ananth Y ^a  

^a Purdue University   (United States)

^b UNIVERSITY OF SOUTH FLORIDA   (United States)

^c The Pennsylvania State University   (United States)

Author keywords

Bond order potential; Charge equilibration; ILUT based preconditioner; Krylov subspace solvers; Reactive classical molecular dynamics; ReaxFF

Indexed keywords

ATOMS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DATA STRUCTURES; DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; LINEAR SYSTEMS; LOWER-UPPER DECOMPOSITION; MOLECULAR DYNAMICS; NUMERICAL METHODS; STABILIZATION;

BOND-ORDER POTENTIAL; CHARGE EQUILIBRATIONS; INCOMPLETE LU FACTORIZATION WITH THRESHOLD-BASED PRECONDITIONER; KRYLOV SUBSPACE SOLVERS; LU FACTORIZATION; PRECONDITIONERS; REACTIVE CLASSICAL MOLECULAR DYNAMICS; REACTIVE MOLECULAR DYNAMICS; REAXFF; TIME STEP;

CHARGE TRANSFER;

EID: 84861403772     PISSN: 10648275     EISSN: None     Source Type: Journal    
DOI: 10.1137/100808599     Document Type: Article

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