CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2014, Vol. 31 ›› Issue (1): 121-126.

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An Improved Optimized Method for Periodic Coulomb Potential

LI Mingrui1,2, ZHOU Gang2, CHU Zhe2, MA Kun2, QIAN Bingwen1,2   

  1. 1. Department of Engineering Physics, Tsiughua University, Beijing 100084, China;
    2. Northwest Institute of Nuclear Technology, Xi'an 710024, China
  • Received:2013-03-10 Revised:2013-06-24 Online:2014-01-25 Published:2014-01-25

Abstract: Optimization method for Coulomb potential by Natoli was improved,in which simple polynomial basis functions are used to fit slowly varying long-rang part of potential,and limited conditions are set to enhance consistency.Without increasing computational complexities,an optimal potential with lower mean squared difference is obtained.Cutoff criterion in real and reciprocal space determining optimal breakup of exact potential is suggested kcrc ≥ 15.New potential was tested on dense liquid hydrogen which shows lower pressure and energy than Natoli and Ewald potentials.

Key words: long-range interaction, optimized method, Coulomb potential, Ewald summation, N-body

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