104 citations · 1.3k across the 61 of their papers we have counts for
61 papers
Quantum-Information Measure of Electron Localization
Stefano Pittalis, Filippo Troiani, Celestino Angeli +2
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven app…
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
Fabien Tran, Susi Lehtola, Stefano Pittalis +1
Density functional theory has become the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, biochemistr…
"Ensemblization" of density functional theory
Tim Gould, Leeor Kronik, Stefano Pittalis
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addre…
State-specific density functionals for excited states from ensembles
Tim Gould, Stephen G Dale, Leeor Kronik +1
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional gro…
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
Jacques K. Desmarais, Jefferson Maul, Bartolomeo Civalleri +3
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At…
Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
Jacques K. Desmarais, Giacomo Ambrogio, Giovanni Vignale +2
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at…