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• W2091686724 abstract "The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard RPA practice -- evaluating both the exact-exchange and the RPA correlation energy using local or semilocal Kohn-Sham (KS) orbitals -- leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior is largely corrected by adding a single excitation (SE) contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent exact-exchange total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using Kohn-Sham orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of non-covalent intermolecular interactions." @default.
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• W2091686724 date "2011-04-12" @default.
• W2091686724 modified "2023-10-12" @default.
• W2091686724 title "Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations" @default.
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• W2091686724 doi "https://doi.org/10.1103/physrevlett.106.153003" @default.
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