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Phys Rev Lett. 2000 May 29;84(22):5070-3.

Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit

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  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.

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.

PMID:
10990869
DOI:
10.1103/PhysRevLett.84.5070
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