Atom-centered functions in the optimized Thomas-Fermi theory

DOI10.1006/JCPH.1995.1013MaRDI QIDQ1346515zbMATH OpenOpenAlexFDO

Authors Gary G. Hoffman

Publication date 5 April 1995

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1006/jcph.1995.1013

zbMATH Keywords

atom-centred functionscondensed phase systemselectron densityexponential functionsnumerical integrationsspeed and accuracyThomas-Fermi theory

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05) Path integrals in quantum mechanics (81S40)

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.

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Cited in

(4)

• Tests and applications for atoms of an optimized semiexplicit density functional method
• An upper and lower solution approach for a generalized Thomas-Fermi theory of neutral atoms
• The atomic density on the Thomas-Fermi length scale for the Chandrasekhar Hamiltonian
• Minimal realizations of atomic density functions

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