Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit
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.
Seidl
M
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
Perdew
JP
Kurth
S