Blar i NTNU Open på forfatter "Goletto, Linda"
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Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Goletto, Linda; Koch, Henrik (Peer reviewed; Journal article, 2021)We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat ... -
Multiscale models for large molecular systems: from development to applications
Goletto, Linda (Doctoral theses at NTNU;2023:17, Doctoral thesis, 2023)The atomistic description of complex molecular systems, such as solutions and biological moieties, requires some sort of compromise between computational efforts and accuracy. Low-level models can treat thousands of atoms, ...