Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit

Physical Review Letters 84, 5070 - 5073 (2000)

Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit

M. Seidl, J.P. Perdew, S. Kurth

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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http://dx.doi.org/10.1103/PhysRevLett.84.5070

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