Kinetic Energy Density Functionals Based on a Generalized Screened Coulomb Potential: Linear Response and Future Perspectives

Autor: Eduardo Fabiano, Fulvio Sarcinella, Lucian A. Constantin, Fabio Della Sala

Publikováno v: Computation, Vol 10, Iss 2, p 30 (2022)

We consider kinetic energy functionals that depend, beside the usual semilocal quantities (density, gradient, Laplacian of the density), on a generalized Yukawa potential, that is the screened Coulomb potential of the density raised to some power. Th

Externí odkaz: https://doaj.org/article/9bac4cc15f9248a2a04f2b0777d5d55c

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

Autor: Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala, Eduardo Fabiano

Publikováno v: Computation, Vol 6, Iss 1, p 7 (2018)

We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bu

Externí odkaz: https://doaj.org/article/5a47a37bedb944a59c9b59907c51eb74

Kinetic and Exchange Energy Densities near the Nucleus

Autor: Lucian A. Constantin, Eduardo Fabiano, Fabio Della Sala

Publikováno v: Computation, Vol 4, Iss 2, p 19 (2016)

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 expressions near the nucleus, for single shells, as well as in the semiclassic

Externí odkaz: https://doaj.org/article/a345778b4791423e88c5a97eea433c89

Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules

Autor: Fabio Della sala, Shane Parker, Zehao Zhou

Publikováno v: The Journal of Physical Chemistry Letters. 14:1968-1976

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::debc9f02337028866cc6123f9edfcd2e
https://doi.org/10.1021/acs.jpclett.2c03698

Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit

Autor: Szymon Śmiga, Fabio Della Sala, Paola Gori-Giorgi, Eduardo Fabiano

Publikováno v: Journal of chemical theory and computation, 18(10). American Chemical Society
Śmiga, S, Della Sala, F, Gori-Giorgi, P & Fabiano, E 2022, ' Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit ', Journal of chemical theory and computation, vol. 18, no. 10, pp. 5936–5947 . https://doi.org/10.1021/acs.jctc.2c00352

Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order perturbation the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65e5989726c781cd7e457290b662ddaa
http://www.scopus.com/inward/record.url?scp=85138784322&partnerID=8YFLogxK