CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1990, Vol. 7 ›› Issue (1): 45-49.

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A METHOD OF IMPROVING THE COVERGENCE RATE OF DV-α-SCC CLUSTER CALCULATION

Pan Wei, Zheng Qingqi   

  1. Institute of Solid State Physics, Academia Sinica
  • Received:1988-11-14 Online:1990-03-25 Published:1990-03-25

Abstract: A method of improving the convergence in the DV-α-SCC calculation are studied in the scheme suggested by Broyden. The obtained result reveals that the convegence of SCC calculations is greatly accelerated by our new calculation procedure. This method may improve the problem of relative slow convergence or even non convegent which are usually happened in the DV-α-SCC calculations for large cluster with low symmetry.