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Journal of Chemical Physics / Volume 121 / Issue 24 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 121, 12179 (2004); http://dx.doi.org/10.1063/1.1824879 (12 pages)

A study of the adiabatic connection for two-electron systems

Jacob Katriel, Sudip Roy, and Michael Springborg

Physikalische Chemie, Universität des Saarlandes, 66123 Saarbrücken, Germany

(Received 14 July 2004; accepted 5 October 2004)

Some aspects of the adiabatic connection method are studied for two-particle spherically symmetric systems. Ground-state wave functions that are constrained by means of a set of moments to have the same density as a corresponding fully interacting system are obtained for noninteracting or partially interacting systems. Local one-body potentials that support these constrained wave functions are generated using a simple method. We examine an interacting two-particle system with a parameter-dependent one-body potential, which for a particular value of that parameter exhibits an intersection between the 3S and the 3P states, whereas the 2s and 2p eigenvalues of the corresponding Kohn–Sham potentials do not intersect along with the total energies. These results show that there do exist cases where occupying the orbitals from below in energy may not lead to the ground state, and that the inherent assumptions behind the adiabatic connection can sometimes be violated.© 2004 American Institute of Physics.

© 2004 American Institute of Physics

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KEYWORDS and PACS

Keywords

ground states, wave functions, eigenvalues and eigenfunctions, atomic structure, helium neutral atoms, potential energy functions

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1824879

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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