Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (10): 1636.

• Articles • Previous Articles     Next Articles

A New Algorithm for Variational Quantum Monte Carlo Method

HUANG Hong-Xin1, CAO Ze-Xing2   

  1. 1. Department of Chemistry, Hunan Normal University, Changsha, 410081;
    2. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1997-09-22 Online:1998-10-24 Published:1998-10-24

Abstract: Anew algorithm of the variational quantum Monte Carlo(VMC) calculations, called the minimum variance(MV) method, is reported in this paper. This algorithm takes the internal structure of a local energy as starting point, and directly reduces its fluctuation in order to make the variance decrease to the minimum. An analytical expression of the local energy is presented.

Key words: Variational quantum Monte Carlo method, Local energy, Minimum variance, Energy splitting

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