Physics – Condensed Matter – Materials Science
Scientific paper
2002-09-16
J. Chem. Phys. 119, p. 1285 (2003)
Physics
Condensed Matter
Materials Science
4 pages, 2 tables, J. Chem. Phys., accepted
Scientific paper
10.1063/1.1593014
A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different values of the generating coordinate. This superposition is used to variationally calculate many-body energies and wave functions from solutions of the KS equation of DFT. The method works for ground and excited states, and does not depend on identifying the KS orbitals and energies with physical ones. Numerical application to the Helium isoelectronic series illustrates the method's viability and potential.
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