Phys. Rev. Lett. 84, 5070 - 5073 (2000)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 †
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
Received 2 August 1999
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.
©2000 The American Physical Society
URL: http://link.aps.org/abstract/PRL/v84/p5070
DOI: 10.1103/PhysRevLett.84.5070
PACS: 31.15.Ew, 31.25.-v, 71.15.Mb
* 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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