期刊
PHYSICAL REVIEW LETTERS
卷 84, 期 22, 页码 5070-5073出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.84.5070
关键词
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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.
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