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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A new family of GW-based methods is obtained by progressively staticizing the self-energy, with partially static members delivering reliable molecular ionization energies at reduced cost and a novel static Hermitian self-energy matching qsGW results.
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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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From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations
A new family of GW-based methods is obtained by progressively staticizing the self-energy, with partially static members delivering reliable molecular ionization energies at reduced cost and a novel static Hermitian self-energy matching qsGW results.