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physics.comp-ph2021★ 15 cited
Second-order perturbative correlation energy functional in the ensemble density-functional theory
Zeng-hui Yang
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the Görling-Levy perturbation theory on the ensemble density-functional the…
physics.comp-ph2017★ 95 cited
Full self-consistency in Fermi-orbital self-interaction correction
Zeng-hui Yang, Mark R. Pederson, John P. Perdew
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham o…
physics.comp-ph2013
Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies
Zeng-hui Yang, Carsten A. Ullrich
This paper discusses the benefits of object-oriented programming to scientific computing, using our recent calculations of exciton binding energies with time-dependent density-func…