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Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations

Abstract : We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron interaction. We find that the addition of a fraction of short-range electron-electron interaction in the wave-function part of the calculation is globally beneficial for the range-separated double-hybrid scheme involving a variant of the random-phase approximation with exchange terms. Even though the latter scheme is globally as accurate as the corresponding scheme employing only second-order Møller-Plesset perturbation theory for atomization energies, reaction barrier heights, and weak intermolecular interactions of small molecules, it is more accurate for the more complicated case of the benzene dimer in the stacked configuration. The present range-separated double-hybrid scheme employing a random-phase approximation thus represents a new member in the family of double hybrids with minimal empiricism which could be useful for general chemical applications.
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Contributor : Julien Toulouse Connect in order to contact the contributor
Submitted on : Thursday, December 19, 2019 - 9:01:51 PM
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Cairedine Kalai, Bastien Mussard, Julien Toulouse. Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations. Journal of Chemical Physics, American Institute of Physics, 2019, 151, pp.074102. ⟨10.1063/1.5108536⟩. ⟨hal-02114946v2⟩



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