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Local energy equation for two-electron atoms and relation between kinetic energy and electron densities
In early work, Dawson and March [J. Chem. Phys. {\bf 81}, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context....
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Lenguaje: | eng |
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2002
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Acceso en línea: | http://cds.cern.ch/record/644490 |
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author | March, N H |
author_facet | March, N H |
author_sort | March, N H |
collection | CERN |
description | In early work, Dawson and March [J. Chem. Phys. {\bf 81}, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density $t(r)$ at the origin $r=0$ and the electron density $\rho (r)$ at the same point then emerges. The same approach is applied to the Hookean atom, in which the two electrons repel with Coulombic energy $e^2/r_{12}$, with $r_{12}$ the interelectronic separation, but are still harmonically confined. Again the kinetic energy density $t(r)$ is the focal point, but now generalization away from $r=0$ is also effected. Finally, brief comments are added about $He$-like atomic ions in the limit of large atomic number. |
id | cern-644490 |
institution | Organización Europea para la Investigación Nuclear |
language | eng |
publishDate | 2002 |
record_format | invenio |
spelling | cern-6444902019-09-30T06:29:59Zhttp://cds.cern.ch/record/644490engMarch, N HLocal energy equation for two-electron atoms and relation between kinetic energy and electron densitiesXXIn early work, Dawson and March [J. Chem. Phys. {\bf 81}, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density $t(r)$ at the origin $r=0$ and the electron density $\rho (r)$ at the same point then emerges. The same approach is applied to the Hookean atom, in which the two electrons repel with Coulombic energy $e^2/r_{12}$, with $r_{12}$ the interelectronic separation, but are still harmonically confined. Again the kinetic energy density $t(r)$ is the focal point, but now generalization away from $r=0$ is also effected. Finally, brief comments are added about $He$-like atomic ions in the limit of large atomic number.IC-2002-095oai:cds.cern.ch:6444902002 |
spellingShingle | XX March, N H Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title | Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title_full | Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title_fullStr | Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title_full_unstemmed | Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title_short | Local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
title_sort | local energy equation for two-electron atoms and relation between kinetic energy and electron densities |
topic | XX |
url | http://cds.cern.ch/record/644490 |
work_keys_str_mv | AT marchnh localenergyequationfortwoelectronatomsandrelationbetweenkineticenergyandelectrondensities |