2 papers
physics.chem-ph2023
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory
Sabine Käfer, Niklas Niemeyer, Johannes Tölle +1
We present an implementation of Triplet Excitation-Energy Transfer (TEET) couplings based on subsystem-based Time-Dependent Density-Functional Theory (sTDDFT). TEET couplings are s…
physics.chem-ph2023
Accelerating Analytic-Continuation GW Calculations with a Laplace Transformation and Natural Auxiliary Functions
Johannes Tölle, Niklas Niemeyer, Johannes Neugebauer
We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, nam…