56 citations · 297 across the 15 of their papers we have counts for
3 papers · 1 filter
Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons
M. J. P. Hodgson, J. Wetherell, Emmanuel Fromager
Capturing the discontinuous shift by in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, , from the Koh…
From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential
Eli Kraisler, M. J. P. Hodgson, E. K. U. Gross
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challeng…
Improving the exchange and correlation potential in density functional approximations through constraints
Timothy J. Callow, Benjamin J. Pearce, Tom Pitts +3
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a…