56 citations · 297 across the 15 of their papers we have counts for
16 papers
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…
Machine learning the derivative discontinuity of density-functional theory
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson +3
Machine learning is a powerful tool to design accurate, highly non-local, exchange-correlation functionals for density functional theory. So far, most of those machine learned func…
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…
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…
Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory
M. J. P. Hodgson, J. Wetherell
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depend…
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…
How is the derivative discontinuity related to steps in the exact Kohn-Sham potential?
M. J. P. Hodgson, E. Kraisler, E. K. U. Gross
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack th…
Origin of static and dynamic steps in exact Kohn-Sham potentials
M. J. P. Hodgson, J. D. Ramsden, R. W. Godby
Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as step…
Electron localisation in static and time-dependent one-dimensional model systems
T. R. Durrant, M. J. P. Hodgson, J. D. Ramsden +1
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the ex…
The role of electron localization in density functionals
M. J. P. Hodgson, J. D. Ramsden, T. R. Durrant +1
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exac…
Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains
L. Mancini, J. D. Ramsden, M. J. P. Hodgson +1
We obtain the exact Kohn-Sham potentials of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-depen…
Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
Matthew J. P. Hodgson, James D. Ramsden, Jacob B. J. Chapman +2
By propagating the many-body Schrödinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induc…