128 citations · 1.2k across the 43 of their papers we have counts for
14 papers · 1 filter
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…
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…
Density-driven correlations in many-electron ensembles: theory and application for excited states
Tim Gould, Stefano Pittalis
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the…
Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory
Tim Gould, Leeor Kronik, Stefano Pittalis
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers.…