40 citations · 332 across the 25 of their papers we have counts for
25 papers
From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
Visagan Ravindran, Clio Johnson, Neil D. Drummond +2
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (Q…
Local Exchange-Correlation Potentials by Density Inversion in Solids
Visagan Ravindran, Nikitas I. Gidopoulos, Stewart J. Clark
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated…
Effective local potentials for density and density-matrix functional approximations with non-negative screening density
Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos +1
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phy…
First-principles calculations of magnetic states in pyrochlores using a source-corrected exchange and correlation functional
Z. Hawkhead, N. Gidopoulos, S. J. Blundell +2
We present a first-principles investigation of the spin-ice state in DyTiO using a magnetic source-free exchange and correlation functional, implemented in the Castep e…
Generalised Kohn-Sham equations with accurate total energy and single-particle eigenvalue spectrum
Thomas C. Pitts, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-…
Enhanced electron-phonon coupling near an electronic quantum phase transition
Nikitas I. Gidopoulos
I construct a simple model to demonstrate that when the many-electron quantum state of a material is near a quantum phase transition and the vibrational motion of a phonon explores…