Efficient methods for computing integrals in electronic structure calculations
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.
- Publication:
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arXiv e-prints
- Pub Date:
- April 2017
- DOI:
- 10.48550/arXiv.1704.08644
- arXiv:
- arXiv:1704.08644
- Bibcode:
- 2017arXiv170408644K
- Keywords:
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- Condensed Matter - Materials Science;
- Mathematics - Numerical Analysis;
- Physics - Computational Physics
- E-Print:
- 4 pages, 5 figures