529 citations · 2.3k across the 42 of their papers we have counts for
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Optical conductivity renormalization of graphene on SrTiO due to resonant excitonic effects mediated by Ti 3\textit{d} orbitals
Pranjal Kumar Gogoi, Paolo E. Trevisanutto, Ming Yang +10
We present evidence of a drastic renormalization of the optical conductivity of graphene on SrTiO resulting in almost full transparency in the ultraviolet region. These finding…
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…
Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
L. A. Constantin, E. Fabiano, A. Terentjevs +1
We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent non-local bound derived by Lewin and Lieb. We show that sLL is equivalen…
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…
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…