CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2006, Vol. 23 ›› Issue (5): 564-570.

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A Fast Local Optimization Algorithm for LJ and H2O Clusters

HU Wei-jun1, MENG Xian-mei1, MEI Liang-mo2, LI Hua2   

  1. 1. Physics Department of Shandong Normal University, Jinan 250014, China;
    2. Physics Department of Shandong University, Jinan 250100, China
  • Received:2005-04-11 Revised:2005-08-29 Online:2006-09-25 Published:2006-09-25

Abstract: 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.

Key words: algorithm, LJ cluster, H2O cluster, stable structure

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