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Título:	Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
Autor:	Pitarke, José María CSIC ORCID
Fecha de publicación:	2010
Editor:	American Physical Society
Citación:	Physical Review B 81(12): 121106(R) (2010)
Resumen:	A long-standing puzzle in density functional theory is the issue of the long-range behavior of the Kohn- Sham exchange-correlation potential at metal surfaces. As an important step toward its solution, it is proven here, through a rigorous asymptotic analysis and an accurate numerical solution of the optimized-effectivepotential integral equation, that the Kohn-Sham exact exchange potential decays as ln z / z far into the vacuum side of an extended semi-infinite jellium. In contrast with the situation in localized systems, such as atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.
Descripción:	4 páginas, 2 figuras.-- PACS number(s): 71.15.Mb, 31.15.eg, 71.10.Ca.-- et al.
Versión del editor:	http://dx.doi.org/10.1088/1367-2630/13/1/013034
URI:	http://hdl.handle.net/10261/44232
DOI:	10.1103/PhysRevB.81.121106
ISSN:	1098-0121
E-ISSN:	1550-235X
Aparece en las colecciones:	(CFM) Artículos

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Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential