4 papers
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…
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…
"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…