633 citations · 2.3k across the 23 of their papers we have counts for
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Energy scaling law for nanostructured materials
Jianmin Tao, Yang Jiao, Yuxiang Mo +4
The equilibrium binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanost…
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…
Direct extraction of excitation energies from ensemble density-functional theory
Zeng-hui Yang, Aurora Pribram-Jones, Kieron Burke +1
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals…