97 citations · 1.1k across the 39 of their papers we have counts for
6 papers · 1 filter
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…
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
S. Śmiga, E. Fabiano, L. A. Constantin +1
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where…
Hartree potential dependent exchange functional
L. A. Constantin, E. Fabiano, F. Della Sala
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the d…
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…
Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
S. Śmiga, E. Fabiano, S. Laricchia +2
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals…
Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model
E. Fabiano, P. E. Trevisanutto, A. Terentjevs +1
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized g…