4 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…
Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory
Jack Wetherell, Matthew Hodgson, Leopold Talirz +1
For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the e…
Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals
A. R. Elmaslmane, Jack Wetherell, M. J. P. Hodgson +2
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving t…
self-screening error and its correction using a local density functional
Jack Wetherell, Matthew Hodgson, Rex Godby
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the approximation if the exact dynamically screened…