Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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密度汎関数法におけるSCF計算条件の最適化による高速化
大田 栄二白幡 晃一石川 敦之
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2022 年 21 巻 2 号 p. 52-54

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Density functional theory (DFT) is a successful theory for calculating the electronic structure of atoms, molecules, and solids. However, in modern computing environments is difficult significantly improve the computational efficiency of DFT. Acceleration of DFT requires optimization of the computational algorithms. We demonstrate two acceleration methods by optimization of the computational algorithms that optimize parallel parameters for eigenvalue calculations and optimization of convergence conditions for the self-consistent field (SCF) calculation.

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