97 citations · 1.1k across the 39 of their papers we have counts for
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Kohn-Sham Kinetic Energy Density in the Nuclear and Asymptotic Regions: Deviations from the Von Weizsäcker Behavior and Applications to Density Functionals
F. Della Sala, E. Fabiano, L. A. Constantin
We show that the Kohn-Sham positive-definite kinetic energy (KE) density significantly differs from the von Weizsäcker (VW) one at the nuclear cusp as well as in the asymptotic reg…
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
I. Grabowski, E. Fabiano, A. Teale +3
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of sin…
Wave-function and density functional theory studies of dihydrogen complexes
E. Fabiano, L. A. Constantin, F. Della Sala
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to ass…
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…
Frozen density embedding with non-integer subsystems' particle numbers
E. Fabiano, S. Laricchia, F. Della Sala
We extend the frozen density embedding theory to non-integer subsystems' particles numbers. Different features of this formulation are discussed, with special concern for approxima…
Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of density functional theory
S. Laricchia, L. A. Constantin, E. Fabiano +1
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We conside…