title: Tensor decomposition in potential energy surface representations.
abstract: In order to reduce the operation count in vibration correlation methods, e.g., vibrational configuration interaction (VCI) theory, a tensor decomposition approach has been applied to the analytical representations of multidimensional potential energy surfaces (PESs). It is shown that a decomposition of the coefficients within the individual n-mode coupling terms in a multimode expansion of the PES is feasible and allows for convenient contractions of one-dimensional integrals with these newly determined factor matrices. Deviations in the final VCI frequencies of a set of small molecules were found to be negligible once the rank of the factors matrices is chosen appropriately. Recommendations for meaningful ranks are provided and different algorithms are discussed.
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
authors.forename: Lukas
authors.initials: L
authors.lastname: Ostrowski
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Ziegler
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
authors.forename: Guntram
authors.initials: G
authors.lastname: Rauhut