Seidl, Michael and Perdew, John P. and Kurth, Stefan (2000) Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit. PHYSICAL REVIEW LETTERS, 84 (22). pp. 5070-5073. ISSN 0031-9007
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GENERALIZED GRADIENT APPROXIMATION; CORRELATION-ENERGY; ADIABATIC CONNECTION; EXCHANGE; ATOMS; CONSTRUCTION; MOLECULES; FORMALISM; SURFACE; SOLIDS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 May 2022 09:01 |
| Last Modified: | 03 May 2022 09:01 |
| URI: | https://pred.uni-regensburg.de/id/eprint/42477 |
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