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arXiv · 1704.08644

Efficient methods for computing integrals in electronic structure calculations

Hisashi Kohashi·Kosuke Sugita·Masaaki Sugihara·Takeo Hoshi
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Abstract

Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the contour integrals by the Clenshaw-Curtis quadrature. The efficiency of the proposed methods is demonstrated through numerical experiments.

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Hisashi Kohashi, Kosuke Sugita, Masaaki Sugihara, Takeo Hoshi. 2017-04-27. Efficient methods for computing integrals in electronic structure calculations. https://doi.org/10.14495/jsiaml.9.81

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