128 citations · 1.2k across the 43 of their papers we have counts for
43 papers
Towards Extended Active Learning for Modelling Ferroelectric Switching: the Need for 'Gold Standards'
Jeffrey R. Reimers, Wenbin Zhang, Zhe Su +4
For the purpose of modelling ferroelectric switching in wurtzite-structured materials, four cost-effective density-functional theory (DFT) methods (PBE, PBEsol, r2SCAN, and r2SCAN-…
A step toward density benchmarking -- the energy-relevant "mean field error"
Tim Gould
Since the development of generalized gradient approximations in the 1990s, approximations based on density functional theory have dominated electronic structure theory calculations…
Local density approximation for excited states
Tim Gould, Stefano Pittalis
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a centu…
Effect of exchange-correlation and core-electron approximations on the calculated superconducting transition temperature of palladium hydride
Samaneh Sadat Setayandeh, Tim Gould, Toktam Morshedloo +1
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon b…
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversion
Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould +2
The non-additive kinetic potential is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DF…
Electronic excited states in extreme limits via ensemble density functionals
Tim Gould, Derk P. Kooi, Paola Gori-Giorgi +1
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculation…