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APS » Journals » Phys. Rev. A » Volume 53 » Issue 5
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Phys. Rev. A 53, R2915–R2917 (1996)

Improving energies by using exact electron densities

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Kieron Burke* and John P. Perdew
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Mel Levy
Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Received 23 August 1995; published in the issue dated May 1996

The exact electronic ground-state density and external potential are used to improve the accuracy of approximate density functionals. Our approach combines the advantages that the exact exchange-correlation energy functional is more local for full-coupling strength than for the coupling-constant average, and that knowledge of the exact virial can be used to reduce the exchange energy error by a factor of 2.

© 1996 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.53.R2915
DOI:
10.1103/PhysRevA.53.R2915
PACS:
31.15.Ew, 71.15.Mb, 31.25.Eb, 71.10.-w

*Permanent address after July 1, 1996: Department of Chemistry, Rutgers University, Camden, NJ 08102.

 
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