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.
Golze , author L
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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.
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
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Complex Absorbing Potential Green's Function Methods for Resonances
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.
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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.