First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
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4 Pith papers cite this work. Polarity classification is still indexing.
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XPDC at diamond K-edge reveals strong polariton hybridization and extracts refractive index via polariton spectral mapping and modeling.
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.