Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
In: Physical Review A Physical Review A, American Physical Society, 2010, 82, pp.032502. ⟨10.1103/PhysRevA.82.032502⟩ Physical Review A : Atomic, molecular, and optical physics [1990-2015] Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2010, 82, pp.032502. ⟨10.1103/PhysRevA.82.032502⟩; (2010-09-09)
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Zugriff:
Using Green-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, Gerber, Jansen, Savin and Angyan, Phys. Rev. Lett. 102, 096404 (2009). Range-separated density-functional theory approaches combining short-range density functional approximations with long-range random phase approximations (RPA) are then obtained as well-identified approximations on the long-range Green-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 dimers, and compared to range-separated second-order perturbation theory and range-separated coupled-cluster theory.
Comment: 15 pages, 3 figures, 2 tables
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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 ; Ángyán, János G. ; Savin, Andreas ; Zhu, Wuming ; Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-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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| Quelle: | Physical Review A Physical Review A, American Physical Society, 2010, 82, pp.032502. ⟨10.1103/PhysRevA.82.032502⟩ Physical Review A : Atomic, molecular, and optical physics [1990-2015] Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2010, 82, pp.032502. ⟨10.1103/PhysRevA.82.032502⟩; (2010-09-09) |
| Veröffentlichung: | HAL CCSD, 2010 |
| Medientyp: | unknown |
| ISSN: | 1050-2947 (print) ; 1094-1622 (print) |
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