Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited
| Autor: | Cesar Ramon Proetto, José María Pitarke, C. M. Horowitz |
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| Přispěvatelé: | Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina), Agencia Nacional de Promoción Científica y Tecnológica (Argentina) |
| Rok vydání: | 2021 |
| Předmět: |
Physics
Metal Surface (mathematics) Condensed Matter - Strongly Correlated Electrons Work (thermodynamics) Strongly Correlated Electrons (cond-mat.str-el) Formalism (philosophy) visual_art visual_art.visual_art_medium FOS: Physical sciences Kohn–Sham equations Constant (mathematics) Mathematical physics |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.104.155108 |
| Popis: | 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 show that deep into the vacuum side of the surface Vx(z)∝e2ln(az)/z with a being a system-dependent constant, thus, confirming the analytical calculations reported in Phys. Rev. B 81, 121106(R) (2010). A criticism of this work published in Phys. Rev. B 85, 115124 (2012) is shown to be incorrect. Our rigorous exchange-only results provide strong constraints both for the building of approximate exchange functionals and for the determination of the still unknown KS correlation potential. C.M.H. wishes to acknowledge financial support received from CONICET of Argentina through Grant No. PIP 2014-47029. C.R.P. wishes to acknowledge financial support received from CONICET and ANPCyT of Argentina through Grants No. PIP 2014-47029 and No. PICT 2016-1087. |
| Databáze: | OpenAIRE |
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