A general range-separated double-hybrid density-functional theory
In: Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, In press, 148, pp.164105; (2018)
Online
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Zugriff:
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the electron-electron interaction for both exchange and correlation in order to combine Hartree-Fock exchange and second-order M{{\o}}ller-Plesset (MP2) correlation with a density functional. The RSDH scheme relies on an exact theory which is presented in some detail. Several semi-local approximations are developed for the short-range exchange-correlation density functional involved in this scheme. After finding optimal values for the two parameters of the CAM-like decomposition, the RSDH scheme is shown to have a relatively small basis dependence and to provide atomization energies, reaction barrier heights, and weak intermolecular interactions globally more accurate or comparable to range-separated MP2 or standard MP2. The RSDH scheme represents a new family of double hybrids with minimal empiricism which could be useful for general chemical applications.
Comment: Journal of Chemical Physics, American Institute of Physics, In press
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A general range-separated double-hybrid density-functional theory
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Autor/in / Beteiligte Person: | Toulouse, Julien ; Kalai, Cairedine ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) |
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Quelle: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, In press, 148, pp.164105; (2018) |
Veröffentlichung: | arXiv, 2018 |
Medientyp: | unknown |
ISSN: | 0021-9606 (print) ; 1089-7690 (print) |
DOI: | 10.48550/arxiv.1804.03373 |
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