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

Nonlocal exchange and correlation energy functionals using the Yukawa potential as ingredient: Application to the linear response of the uniform electron gas

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

Publikováno v: Physical Review B 104 (2021): 165114-1–165114-12. doi:10.1103/PhysRevB.104.165114
info:cnr-pdr/source/autori:Constantin L.A.; Sarcinella F.; Fabiano E.; Della Sala F./titolo:Nonlocal exchange and correlation energy functionals using the Yukawa potential as ingredient: Application to the linear response of the uniform electron gas/doi:10.1103%2FPhysRevB.104.165114/rivista:Physical Review B/anno:2021/pagina_da:165114-1/pagina_a:165114-12/intervallo_pagine:165114-1–165114-12/volume:104

We show that the reduced, dimensionless Yukawa potential ${y}_{\ensuremath{\alpha}}$ can be employed as an important ingredient in the construction of the exchange and correlation energy functionals. A functional based on ${y}_{\ensuremath{\alpha}}$

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd81c52c731e659bb934d2215fd805f2
https://doi.org/10.1103/physrevb.104.165114