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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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Autor principal: March, N H
Lenguaje:eng
Publicado: 2002
Materias:
XX
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.
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institution Organización Europea para la Investigación Nuclear
language eng
publishDate 2002
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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