Blar i TKD - Institutt for informasjonsteknologi på forfatter "Faulstich, Fabian M."
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Homotopy continuation methods for coupled-cluster theory in quantum chemistry
Faulstich, Fabian M.; Laestadius, Andre (Molecular Physics;, Peer reviewed; Journal article, 2023)Homotopy methods have proven to be a powerful tool for understanding the multitude of solutions provided by the coupled-cluster polynomial equations. This endeavor has been pioneered by quantum chemists that have undertaken ... -
The S-diagnostic - an a posteriori error assessment for single-reference coupled-cluster methods
Faulstich, Fabian M.; Kristiansen, Håkon Emil; Csirik, Mihaly Andras; Kvaal, Simen; Pedersen, Thomas Bondo; Laestadius, Andre (Peer reviewed; Journal article, 2023)We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the mathematical analysis of ...