Perturbative total energy evaluation in self-consistent field iterations: tests on molecular systems.

Abstract

The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a… (More)
DOI: 10.1063/1.3104662

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