Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
In: ISSN: 1050-2947 ; EISSN: 1094-1622, 2010
Online
academicJournal
Zugriff:
International audience ; Using Green's-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse et al. [Phys. Rev. Lett. 102, 096404 (2009)]. Range-separated density-functional theory approaches combining short-range density-functional approximations with long-range random-phase approximations (RPAs) are then obtained as well-identified approximations on the long-range Green's-function self-energy. Range-separated RPA-type schemes with or without long-range Hartree-Fock exchange response kernel are assessed on rare gas and alkaline-earth-metal dimers and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.
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Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
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Autor/in / Beteiligte Person: | Toulouse, Julien ; Zhu, Wuming ; Angyán, János G. ; Savin, Andreas ; Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) ; Cristallographie, Résonance Magnétique et Modélisations (CRM2) ; Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS) |
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Zeitschrift: | ISSN: 1050-2947 ; EISSN: 1094-1622, 2010 |
Veröffentlichung: | HAL CCSD ; American Physical Society, 2010 |
Medientyp: | academicJournal |
DOI: | 10.1103/PhysRevA.82.032502 |
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