12k citations · 25.7k across the 51 of their papers we have counts for
4 papers · 1 filter
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…
Semiclassical atom theory applied to solid-state physics
L. A. Constantin, A. Terentjevs, F. Della Sala +2
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be ap…
Semilocal density functional theory with correct surface asymptotics
L. A. Constantin, E. Fabiano, J. M. Pitarke +1
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large sy…