Parquet theory is formalized for molecules with a static kernel approximation that treats all scattering channels equally and is tested on ionization potentials of small systems.
Wilhelm , author D
5 Pith papers cite this work. Polarity classification is still indexing.
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A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
An analytic continuation method builds Bethe-Salpeter spectra in selected energy ranges from polarizability tensors sampled at a few complex frequencies via matrix-valued continued fractions.
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
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Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
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Efficient analytic continuation approach to Bethe-Salpeter excitation spectra in selected energy windows
An analytic continuation method builds Bethe-Salpeter spectra in selected energy ranges from polarizability tensors sampled at a few complex frequencies via matrix-valued continued fractions.