1817 大規模金属系への適用を目的とした有限要素第一原理計算法の開発(J06-3 マイクロ・ナノ構造解析法と応用,J06 計算マイクロ・ナノメカニクス)

概要

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We develop the ab-initio method based on the Finite Element Method (FEM) for metallic systems. In calculation of a large metallic electron structure, the numerical instability called charge sloshing prevents us from obtaining the self-consistent solution. In order to damp this numerical instability in the FEM, we reconstruct the Kerker preconditioning method in the real space. This preconditioning method is performed implicitly by solving simultaneous linear equations derived from the potential updating equation proposed by Manninen. The numerical tests shows that the real-space Kerker preconditioning method allows us to stably obtain the self-consistent solution for a metallic system and reduces the number of self-consistent iteration as well as the reciprocal-space Kerker preconditioning method.
一般社団法人日本機械学会の論文
2005-09-18