[Zurück]

A. Grüneis:
"Coupled Cluster Theory for Solids and Surfaces";
Hauptvortrag: 60th Sanibel Symposium, St. Simons Island, GA, US (eingeladen); 16.02.2020 - 21.02.2020.

This presentation will review recent progress in applying periodic coupled cluster theory to solids and surfaces. We will discuss techniques that reduce the computational cost by accelerating the convergence of calculated properties towards the complete basis set as well as the thermodynamic limit using a plane wave basis [1-3]. Recent developments have enabled an increasing number of ab initio studies and allowed for assessing the accuracy of coupled cluster
theories by comparing to experimental findings as well as quantum Monte Carlo results. The presented applications will include phase transitions of solids [4] and molecular adsorption energies [5-7].

1. A. Irmler et. al., arXiv:1903.05559, arXiv:1903.05458 (2019).
2. K. Liao and A. Grüneis, J. Chem. Phys. 145, 141102 (2016).
3. T. Gruber, et al., Phys. Rev. X 8, 021043 (2018).
4. T. Gruber and A. Grüneis, Phys. Rev. B 98, 134108 (2018).
5. Y. S. Al-Hamdani, et al., J. Chem. Phys. 147, 044710 (2017).
6. T. Tsatsoulis, et al., J. Chem. Phys. 149, 244105 (2018).
7. J.G. Brandenburg et al., J. Phys. Chem. Lett. 10, 358 (2019).