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A Fast Local Optimization Algorithm for LJ and H2O Clusters
HU Wei-jun, MENG Xian-mei, MEI Liang-mo, LI Hua
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2006, 23 (5):
564-570.
The time step in a molecular dynamic method is defined as a function of the largest acceleration,the largest velocity and the largest allowed space step of a particle.Using this algorithm,the lowest-energy geometries of smaller LJ clusters and H2O clusters are obtained,and the efficiency of this algorithm is demonstrated.A lowest-energy structure of(H2O)13 is found.
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