Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited

Autor: Cesar Ramon Proetto, José María Pitarke, C. M. Horowitz

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

The asymptotics of the Kohn-Sham (KS) exact exchange potential Vx(z) of a jelliumlike semi-infinite metal is investigated in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical calculations clearly

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5072f11a04911cf8719a6a627fe73c13
https://doi.org/10.1103/physrevb.104.155108

Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas

Autor: John P. Perdew, Niraj K. Nepal, Adrienn Ruzsinszky, José María Pitarke

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear density response

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b5f2c10445354097889efaada4ea1bf

Gradient-dependent exchange-correlation kernel for materials optical properties

Autor: Lucian A. Constantin, José María Pitarke, Aleksandr V. Terentjev

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

We have developed an exchange-correlation kernel in the framework of time-dependent density-functional theory that remarkably accounts for the electron-hole interaction and the optical properties of semiconductors. This kernel, which we name JGM-G, g

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9be1e6d903b4b2562777ebbce942d08a
https://doi.org/10.1103/physrevb.98.085123

Plasmon Modes of Graphene Nanoribbons with Periodic Planar Arrangements

Autor: C. Vacacela Gomez, M. Pisarra, A. Sindona, Mario Gravina, José María Pitarke

Publikováno v: Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Digital.CSIC. Repositorio Institucional del CSIC
instname

Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations—known as plasmons—when exposed to photons or electrons of suitable energies. Graphene nanoribbons offer an enhanced tunabili

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75ae9be6f8c3c47e6b76d35ed842fe56
https://doi.org/10.1103/physrevlett.117.116801

Semilocal density functional theory with correct surface asymptotics

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

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Physical review. B, Condensed matter and materials physics (Online) 93 (2016). doi:10.1103/PhysRevB.93.115127
info:cnr-pdr/source/autori:Constantin L.A.; Fabiano E.; Pitarke J.M.; Della Sala F./titolo:Semilocal density functional theory with correct surface asymptotics/doi:10.1103%2FPhysRevB.93.115127/rivista:Physical review. B, Condensed matter and materials physics (Online)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:93

Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive computational co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d6bd6d9faaa5ac315af324fb697876a
http://hdl.handle.net/10261/246410