Efficient methods for computing integrals in electronic structure calculations
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.
- Pub Date:
- April 2017
- Condensed Matter - Materials Science;
- Mathematics - Numerical Analysis;
- Physics - Computational Physics
- 4 pages, 5 figures