First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
T \"o lle ,\ 10.1021/acs.jpclett.5c00046 journal journal J
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ADC-G3W2 reformulates vertex corrections to the GW self-energy as nonperturbative resummations within the ADC framework to guarantee positive semi-definiteness of the self-energy.
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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.
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An Algebraic-Diagrammatic Construction for Vertex Corrections to the $GW$ Self-Energy
ADC-G3W2 reformulates vertex corrections to the GW self-energy as nonperturbative resummations within the ADC framework to guarantee positive semi-definiteness of the self-energy.