7 papers · 1 filter
Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning
L. Arnstein, J. Wetherell, R. Lawrence +2
In principle, machine learning (ML) can be used to obtain any electronic property of a many-body system from its electron density within density functional theory. However, some ph…
Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy
M. J. P. Hodgson
Popular approximations to the exchange-correlation (xc) energy of density functional theory do not yield the spatial `step' structures in the exact xc potential which are necessary…
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…
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…