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Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures by Yuan, Xiang; Halbert, Loic; Pototschnig, Johann; Papadopoulos, Anastasios; Coriani, Sonia; Visscher, Lucas; Gomes, Andre Severo Pereira is a scholarly article available to read on EtoBox.

What is Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures about?

We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or mixed electric-magnetic perturbations (within a common gauge origin), and take into account the finite lifetime of excited states via damped response theory. We showcase our implementation, which is capable to offload intensive tensor contractions onto graphical processing units (GPUs), in the calculation of: \textit{(a)} frequency-(in)dependent dipole-dipole polarizabilities of IIB atoms and selected diatomic molecules, with a emphasis on the calculation of valence absorption cross-sections for the I$_2$ molecule;\textit{(b)} indirect spin-spin coupling constants for benchmark systems such as the hydrogen halides (HX, X = F-I) as well the H$_2$Se-H$_2$O dimer as a prototypical system containing hydrogen bonds; and \textit{(c)} optical rotations at the sodium D line for hydrogen peroxide analogues (H$_{2}$Y$_{2}$, Y=O, S, Se, Te). Thanks to this implementation, we are able show the similarities in performance--but often the significant discrepanci

Author

Yuan, Xiang; Halbert, Loic; Pototschnig, Johann; Papadopoulos, Anastasios; Coriani, Sonia; Visscher, Lucas; Gomes, Andre Severo Pereira

Published

2023

Language

EN