First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Knysh , author F
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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.
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Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.