First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Christiansen , author H
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A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
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Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.