55 citations · 238 across the 9 of their papers we have counts for
9 papers
Non-local kinetic energy functional from the Jellium-with-gap model: applications to Orbital-Free Density Functional Theory
L. A. Constantin, E. Fabiano, F. Della Sala
Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system siz…
Jellium-with-gap model applied to semilocal kinetic functionals
L. A. Constantin, E. Fabiano, S. Śmiga +1
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy…
Kinetic and Exchange Energy Densities near the Nucleus
L. A. Constantin, E. Fabiano, F. Della Sala
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressi…
Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes
S. Laricchia, E. Fabiano, F. Della Sala
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchm…
Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory
A. Tanwar, E. Fabiano, P. E. Trevisanutto +2
We present a theoretical study of the ionization potential in small anionic gold clusters, using density functional theory, with and without exact-exchange, and many body perturbat…
Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
E. Fabiano, F. Della Sala
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete…