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<?xml version="1.0" encoding="UTF-8"?> | |
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<link href="http://arxiv.org/api/query?search_query%3Dall%3Aelectron%26id_list%3D%26start%3D0%26max_results%3D10" rel="self" type="application/atom+xml"/> | |
<title type="html">ArXiv Query: search_query=all:electron&id_list=&start=0&max_results=10</title> | |
<id>http://arxiv.org/api/WyBPOs+pRgzCTXTMWhtnbcOmk6g</id> | |
<updated>2020-07-21T00:00:00-04:00</updated> | |
<opensearch:totalResults xmlns:opensearch="http://a9.com/-/spec/opensearch/1.1/">160151</opensearch:totalResults> | |
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<entry> | |
<id>http://arxiv.org/abs/cond-mat/0102536v1</id> | |
<updated>2001-02-28T20:12:09Z</updated> | |
<published>2001-02-28T20:12:09Z</published> | |
<title>Impact of Electron-Electron Cusp on Configuration Interaction Energies</title> | |
<summary> The effect of the electron-electron cusp on the convergence of configuration | |
interaction (CI) wave functions is examined. By analogy with the | |
pseudopotential approach for electron-ion interactions, an effective | |
electron-electron interaction is developed which closely reproduces the | |
scattering of the Coulomb interaction but is smooth and finite at zero | |
electron-electron separation. The exact many-electron wave function for this | |
smooth effective interaction has no cusp at zero electron-electron separation. | |
We perform CI and quantum Monte Carlo calculations for He and Be atoms, both | |
with the Coulomb electron-electron interaction and with the smooth effective | |
electron-electron interaction. We find that convergence of the CI expansion of | |
the wave function for the smooth electron-electron interaction is not | |
significantly improved compared with that for the divergent Coulomb interaction | |
for energy differences on the order of 1 mHartree. This shows that, contrary to | |
popular belief, description of the electron-electron cusp is not a limiting | |
factor, to within chemical accuracy, for CI calculations. | |
</summary> | |
<author> | |
<name>David Prendergast</name> | |
<arxiv:affiliation xmlns:arxiv="http://arxiv.org/schemas/atom">Department of Physics</arxiv:affiliation> | |
</author> | |
<author> | |
<name>M. Nolan</name> | |
<arxiv:affiliation xmlns:arxiv="http://arxiv.org/schemas/atom">NMRC, University College, Cork, Ireland</arxiv:affiliation> | |
</author> | |
<author> | |
<name>Claudia Filippi</name> | |
<arxiv:affiliation xmlns:arxiv="http://arxiv.org/schemas/atom">Department of Physics</arxiv:affiliation> | |
</author> | |
<author> | |
<name>Stephen Fahy</name> | |
<arxiv:affiliation xmlns:arxiv="http://arxiv.org/schemas/atom">Department of Physics</arxiv:affiliation> | |
</author> | |
<author> | |
<name>J. C. Greer</name> | |
<arxiv:affiliation xmlns:arxiv="http://arxiv.org/schemas/atom">NMRC, University College, Cork, Ireland</arxiv:affiliation> | |
</author> | |
<arxiv:doi xmlns:arxiv="http://arxiv.org/schemas/atom">10.1063/1.1383585</arxiv:doi> | |
<link title="doi" href="http://dx.doi.org/10.1063/1.1383585" rel="related"/> | |
<arxiv:comment xmlns:arxiv="http://arxiv.org/schemas/atom">11 pages, 6 figures, 3 tables, LaTeX209, submitted to The Journal of | |
Chemical Physics</arxiv:comment> | |
<arxiv:journal_ref xmlns:arxiv="http://arxiv.org/schemas/atom">J. Chem. Phys. 115, 1626 (2001)</arxiv:journal_ref> | |
<link href="http://arxiv.org/abs/cond-mat/0102536v1" rel="alternate" type="text/html"/> | |
<link title="pdf" href="http://arxiv.org/pdf/cond-mat/0102536v1" rel="related" type="application/pdf"/> | |
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<category term="cond-mat.str-el" scheme="http://arxiv.org/schemas/atom"/> | |
</entry> | |
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