Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
type: Item
instance of: scholarly article
title: Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
zbMATH Open document ID: 1300.41010
author: Markus Bachmayr
author: Huajie Chen
author: Reinhold Schneider
published in: Numerische Mathematik
publication date: 2014-09-09T00:00:00Z
review text: Approximation errors are studied for Gaussian approximations, that is, approximations using Gaussian-type orbitals. The error estimates apply to approximands from \(H^1\) spaces of three real variables. The appealing feature of these approximations are mainly their immediate motivations from physical sciences and molecular simulations. The error estimates are illustrated by several numerical computations.
reviewed by: Martin D. Buhmann
Mathematics Subject Classification ID: 41A25
Mathematics Subject Classification ID: 65N35
Mathematics Subject Classification ID: 65Z05
zbMATH DE Number: 6341755
zbMATH Keywords: Gaussian-type orbitals
zbMATH Keywords: error estimates
zbMATH Keywords: Hermite approximations
describes a project that uses: MOLPRO
MaRDI profile type: Publication
full work available at URL: s00211-014-0605-5
OpenAlex ID: W2090296955
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DOI: 10.1007/S00211-014-0605-5
description: scientific article; zbMATH DE number 6341755