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• W2898429274 abstract "We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction and couples to high-energy, dynamic correlation outside the subspace with many-body perturbation theory based on Green's functions. In the correlated subspace, we use a wave function description to avoid embedding the two-particle vertex, which greatly simplifies the frequency structure of the embedding. DCI takes the strengths of both theories to balance static and dynamic correlation in a single, fully ab-initio embedding concept. We show that treating high-energy correlation up to the $GW$ and Bethe-Salpeter equation level is sufficient even for challenging multi-reference problems. Our theory treats ground and excited states on equal footing, and we compute the dissociation curve of N$_2$, vertical excitation energies of N$_2$ and C$_2$, and the ionization spectrum of benzene in excellent agreement with high level quantum chemistry methods and experiment." @default.
• W2898429274 created "2018-11-02" @default.
• W2898429274 creator A5018513278 @default.
• W2898429274 creator A5034659799 @default.
• W2898429274 creator A5046665161 @default.
• W2898429274 date "2019-07-31" @default.
• W2898429274 modified "2023-10-14" @default.
• W2898429274 title "Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi><mml:mo>/</mml:mo><mml:mi>BSE</mml:mi></mml:mrow></mml:math>" @default.
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• W2898429274 doi "https://doi.org/10.1103/physrevmaterials.3.070801" @default.
• W2898429274 hasPublicationYear "2019" @default.
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