CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1999, Vol. 16 ›› Issue (6): 638-641.

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The calculation of electron structure using multigrid methods

Wang Yizhong   

  1. Experiment Center, Fujian Normal University, Fuzhou, 350007
  • Received:1998-06-15 Revised:1999-02-17 Online:1999-11-25 Published:1999-11-25

Abstract: It develops an approach to calculating electron structure of atom cluster which has some symmetry by using the multigrid method,symmetry theory and famous Kohn-Sham equation in density-function theory and calculates the ground energy of H2 molecule.The calculated result shows that the energy coincides well with result of other theory.

Key words: electron structure, multigrid method, symmetry, Kohn-Sham equation

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