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Main Title: Numerical analysis of Gaussian approximations in quantum chemistry
Author(s): Bachmayr, Markus
Chen, Huajie
Schneider, Reinhold
Type: Research Paper
Abstract: Bases of atomic-like functions provide a natural, physically motivated description of electronic states, and 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 combinations of some Gaussian-type orbitals. We give a priori error estimates for Hermite-type Gaussian bases and for even-tempered Gaussian bases. Some numerical results are presented to support the theory.
Subject(s): eigenvalue problems
error bounds
Issue Date: 9-Aug-2012
Date Available: 17-Dec-2021
Language Code: en
DDC Class: 510 Mathematik
MSC 2000: 65N25 Eigenvalue problems
65N15 Error bounds
Series: Preprint-Reihe des Instituts für Mathematik, Technische Universität Berlin
Series Number: 2012, 27
ISSN: 2197-8085
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Mathematik
Appears in Collections:Technische Universität Berlin » Publications

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