291 citations · 2.3k across the 58 of their papers we have counts for
28 papers · 1 filter
Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem
Nick D. Woods, Michael T. Entwistle, Rex W. Godby
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependen…
Insights From Exact Exchange-Correlation Kernels
N. D. Woods, M. T. Entwistle, R. W. Godby
The exact exchange-correlation (xc) kernel of linear response time-dependent density functional theory is computed over a wide range of frequencies, for thr…
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…
First-Principles conductance of nanoscale junctions from the polarizability of finite systems
Matthieu J. Verstraete, P. Bokes, R. W. Godby
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic…