Efficient methods for computing integrals in electronic structure calculations

DOI10.14495/JSIAML.9.81MaRDI QIDQ6286025arXivFDO

Authors Hisashi Kohashi, Kosuke Sugita, Masaaki Sugihara, Takeo Hoshi

Publication date 27 April 2017

Published in arXiv

Full work available at URL https://doi.org/10.14495/JSIAML.9.81

Mathematics Subject Classification ID

Numerical analysis (65-XX) Quantum theory (81-XX)

arXiv classification

cond-mat.mtrl-sci math.NA physics.comp-ph

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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