Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit
- 29 May 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 84 (22) , 5070-5073
- https://doi.org/10.1103/physrevlett.84.5070
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.Keywords
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