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An Improved Optimized Method for Periodic Coulomb Potential
LI Mingrui, ZHOU Gang, CHU Zhe, MA Kun, QIAN Bingwen
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2014, 31 (1):
121-126.
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.
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