J Chem Inf Model - Global optimization of binary Lennard-Jones clusters using three perturbation operators.

Tópicos

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Resumo

Global optimization of binary Lennard-Jones clusters is a challenging problem in computational chemistry. The difficulty lies in not only that there are enormous local minima on the potential energy surface but also that we must determine both the coordinate position and the atom type for each atom and thus have to deal with both continuous and combinatorial optimization. This paper presents a heuristic algorithm (denoted by 3OP) which makes extensive use of three perturbation operators. With these operators, the proposed 3OP algorithm can efficiently move from a poor local minimum to another better local minimum and detect the global minimum through a sequence of local minima with decreasing energy. The proposed 3OP algorithm has been evaluated on a set of 96 ? 6 instances with up to 100 atoms. We have found most putative global minima listed in the Cambridge Cluster Database as well as discovering 12 new global minima missed in previous research.

Resumo Limpo

global optim binari lennardjon cluster challeng problem comput chemistri difficulti lie enorm local minima potenti energi surfac also must determin coordin posit atom type atom thus deal continu combinatori optim paper present heurist algorithm denot op make extens use three perturb oper oper propos op algorithm can effici move poor local minimum anoth better local minimum detect global minimum sequenc local minima decreas energi propos op algorithm evalu set instanc atom found putat global minima list cambridg cluster databas well discov new global minima miss previous research

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