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Título: | Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory |
Autor: | Holas, A.; March, Norman H.; Rubio, Angel CSIC ORCID | Fecha de publicación: | 2005 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 123(19: 194104 (2005) | Resumen: | Holas and March [Phys. Rev. A.51, 2040 (1995)] gave a formally exact theory for the exchange-correlation (xc) forceF xc (r)=−∇υ xc (r) associated with the xc potentialυ xc (r) of the density-functional theory in terms of low-order density matrices. This is shown in the present study to lead, rather directly, to the determination of a sum rule [nFxc]=0 relating the xc force with the ground-state density nr. Some connection is also made with an earlier result relating to the external potential by Levy and Perdew [Phys. Rev. A.32, 2010 (1985)] and with the quite recent study of Joubert [J. Chem. Phys.119, 1916 (2003)] relating to the separation of the exchange and correlation contributions. | Versión del editor: | http://dx.doi.org/10.1063/1.2114848 | URI: | http://hdl.handle.net/10261/98019 | DOI: | 10.1063/1.2114848 | Identificadores: | doi: 10.1063/1.2114848 issn: 0021-9606 e-issn: 1089-7690 |
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Differential virial theorem.pdf | 75,4 kB | Adobe PDF | Visualizar/Abrir |
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