Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit

Michael Seidl, John P. Perdew, and Stefan Kurth
Phys. Rev. Lett. 84, 5070 – Published 29 May 2000
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Abstract

To boost the accuracy of electronic structure calculations, the exchange-correlation energy may be constructed from the Kohn-Sham orbitals. A formally exact construction is the density-functional perturbation series, which appears to diverge for many real systems. We predict the radius of convergence and resum this series, using only exact exchange and second-order correlation plus explicit density functionals for the strong-interaction limit. Our new correlation functional, along with exact exchange, predicts atomization energies with competitive accuracy and without the usual error cancellation.

  • Received 2 August 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.5070

©2000 American Physical Society

Authors & Affiliations

Michael Seidl*, John P. Perdew, and Stefan Kurth

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

  • *Present address: Institute of Theoretical Physics, University of Regensburg, D-93040 Regensburg, Germany.
  • Present address: Department of Theoretical Physics I, Lund University, Sölvegatan 14 A, S-22362 Lund, Sweden.

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Vol. 84, Iss. 22 — 29 May 2000

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