Efficient sampling of saddle points with the minimum-mode following method

SIAM Journal on Scientific Computing

Volumn 33, Issue 2, 2011, Pages 633-652

  Pedersen, Andreas ^a   Hafstein, Sigurdur F ^b   Jonsson, Hannes ^a  

^a UNIVERSITY OF ICELAND   (Iceland)

^b REYKJAVIK UNIVERSITY   (Iceland)

Author keywords

Adaptive kinetic monte carlo; Atomistic dynamics; Minimum mode following method; Saddle point determination

Indexed keywords

COMPUTATION THEORY; MONTE CARLO METHODS;

ADAPTIVE KINETIC MONTE CARLO; ATOMISTIC DYNAMICS; EFFICIENT SAMPLING; FIRST ORDER; HIGH-DIMENSIONAL; INITIAL DISPLACEMENTS; KINETIC MONTE CARLO; MINIMUM-MODE FOLLOWING METHOD; SADDLE POINT; SADDLE POINT DETERMINATION;

GRAIN BOUNDARIES;

EID: 79957620877     PISSN: 10648275     EISSN: None     Source Type: Journal    
DOI: 10.1137/100792743     Document Type: Article

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