Title of article :
How relevant is the choice of classical potentials in finding minimal energy cluster conformations?
Author/Authors :
Rogan، نويسنده , , Marيa José and Ramيrez-Santillلn، نويسنده , , Max and Varas، نويسنده , , Alejandro and Kiwi، نويسنده , , Miguel، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
9
From page :
155
To page :
163
Abstract :
We investigate the relevance of the choice of a particular classical potential in the task of finding global and local energy minima of small cluster conformations, in the context of their use as input for quantum refinement. We contrast results obtained using the many body Gupta and Sutton–Chen potentials for small nickel and copper clusters, with those of a Lennard-Jones pair potential. To obtain quantitative results we introduced a modified version of the concept of distance between configurations and color maps to represent these distances. Our main conclusion is that, for the small clusters we studied, all three potentials lead to practically the same results after quantum refinement is implemented.
Keywords :
Local and global minima for small clusters , Distance between cluster conformations , Relevance of the choice of classical potentials , Relevance of the diversity of cluster conformations
Journal title :
Computational and Theoretical Chemistry
Serial Year :
2013
Journal title :
Computational and Theoretical Chemistry
Record number :
2286519
Link To Document :
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