First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Christiansen , author H
3 Pith papers cite this work. Polarity classification is still indexing.
3
Pith papers citing it
citation-role summary
method 1
citation-polarity summary
fields
physics.chem-ph 3roles
method 1polarities
extend 1representative citing papers
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.
citing papers explorer
-
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.
-
Low-rank compression of two-electron reduced density matrices
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.
-
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.