Atom-centered functions in the optimized Thomas-Fermi theory
type: Item
instance of: scholarly article
title: Atom-centered functions in the optimized Thomas-Fermi theory
zbMATH Open document ID: 0817.65130
author: Gary G. Hoffman
published in: Journal of Computational Physics
publication date: 1995-04-05T00:00:00Z
review text: In the application of the optimized Thomas-Fermi theory to condensed phase systems, it has proved convenient to introduce a sum of atom- centred functions to represent the most rapidly varying part of the electron density near the nuclei. By extraction of this portion of the density, attention can be focussed on the more slowly varying portion, allowing numerical techniques to be employed without being hindered by a prohibitively high density of grid points. The objective of this work is to derive an efficient means of computing some atom-centred integrals arising in such situations. Specific methods of computation are presented for the case of exponential functions.
Mathematics Subject Classification ID: 65Z05
Mathematics Subject Classification ID: 81S40
Mathematics Subject Classification ID: 35Q40
zbMATH DE Number: 740617
zbMATH Keywords: numerical integrations
zbMATH Keywords: speed and accuracy
zbMATH Keywords: Thomas-Fermi theory
zbMATH Keywords: condensed phase systems
zbMATH Keywords: atom-centred functions
zbMATH Keywords: electron density
zbMATH Keywords: exponential functions
MaRDI profile type: Publication
full work available at URL: jcph.1995.1013
OpenAlex ID: W1970985058
DOI: 10.1006/JCPH.1995.1013
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description: scientific article; zbMATH DE number 740617