128 citations · 1.2k across the 43 of their papers we have counts for
3 papers · 1 filter
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…