Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry

• Published in: Numerische Mathematik Vol. 128; no. 1; pp. 137 - 165
• Main Authors: Bachmayr, Markus, Chen, Huajie, Schneider, Reinhold
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2014
• Subjects: Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Methods in Physics; Mathematics; Mathematics and Statistics; Numerical Analysis; Numerical and Computational Physics; Simulation; Theoretical; 65Z05; 41A25; 65N35

Atomic-like basis functions provide a natural, physically motivated description of electronic states, among which Gaussian-type orbitals are the most widely used basis functions in molecular simulations. This paper aims at developing a systematic analysis of numerical approximations based on linear...