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.

arXiv comment4 pages, 5 figures

References in corpus (3)

• Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
• An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
• Efficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals