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.
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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.
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.
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
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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.