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physics.chem-ph2023
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…
cond-mat.mtrl-sci2023
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…