Charge density distribution representation program using Mesa

Kazume Nishidate; Mamoru Baba; Yasubei Kashiwaba; Kiyoshi Nishikawa; Hideyuki Chiba; Takanori Ito; Kenji Nakai

doi:10.14827/jccj1999.12.129

Kazume Nishidate, Mamoru Baba, Yasubei Kashiwaba, Kiyoshi Nishikawa, Hideyuki Chiba, Takanori Ito, Kenji Nakai

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JOURNAL FREE ACCESS

2000 Volume 12 Issue 2 Pages 129-134

DOI https://doi.org/10.14827/jccj1999.12.129

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Abstract

A simple charge density distribution representation program is developed using Mesa [1]. We used the contour map evaluation algorithm developed by Yabe [2]. Detailed description of the algorithm and the implementation method on Mesa are discussed. As an example of this method, we show a charge density distribution map calculated by the first principle Molecular Dynamics program CAMP-Atami (JCPE : P089) for Si diamond structure with 8 atom system. The example program code will be distributed through JCPE.

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