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Phys. Rev. A 80, 052502 (2009) [7 pages]

Local Hartree-exchange and correlation potential defined by local force equations

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M. Ruggenthaler1 and D. Bauer1,2
1Max-Planck-Institut für Kernphysik, Postfach 103980, 69029 Heidelberg, Germany
2Institut für Physik, Universität Rostock, 18051 Rostock, Germany

Received 2 September 2009; published 5 November 2009

From the local force equation of quantum mechanics and by expanding the interacting wave function in terms of the noninteracting Kohn-Sham wave function, we derive differential equations defining the local Hartree-exchange and the local correlation potential of density functional theory. The derived equations apply to time-dependent as well as to time-independent problems. Approximations to the correlation part of the interacting wave function result in approximations to the effective potential which take the Hartree-exchange forces into account exactly. Under some assumptions, we find explicit expressions for the local effective potential. We analyze the local Hartree-exchange-only approximation for the ground and the first two excited states of an exactly solvable one-dimensional model system of helium and compare the results to an optimized effective potential approach.

© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.80.052502
DOI:
10.1103/PhysRevA.80.052502
PACS:
31.15.ee, 31.15.eg