4 papers
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
Laser Mössbauer spectroscopy of ^{229}Th
Takahiro Hiraki, Takahiko Masuda, Sayuri Takatori +23
Mössbauer spectroscopy is widely used in biochemistry, geology, and solid-state physics to obtain structural information on materials. Here, we extend this technique into the optic…
Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Sita Schönbauer, Johanna P. Carbone, Fredrik V. Eriksson +2
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon d…
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…