Home
Intranet
Faculty of Science
Contact Us
EventsSeminars and ConferencesGeneralized and Spin Adapted Coupled Cluster: Recent Developments Back
Generalized and Spin Adapted Coupled Cluster: Recent Developments
| Date | 27 Feb 2025 |
| Time | 4:30 pm - 5:30 pm (HKT) |
| Venue | Lecture Theatre P3, Chong Yuet Ming Physics Building |
| Speaker | Dr. Michael Hanrath |
| Institution | Institute for Light and Materials, Department of Chemistry, The University of Cologne |
Generalized coupled cluster based on Nooijen’s conjecture [1] although shown to be not exact at the two body cluster level [2] has gained major interest in the field of quantum computing [3] recently. We will propose a modification of the ansatz allowing for a more rapid convergence. Additionally, we will discuss spin related issues in the correlation of electrons and report on the generation of spin-adapted and spin-complete substitution operators and their correctly scaling implementation for (high spin) open-shell coupled cluster of arbitrary order [4, 5].
[1] M. Nooijen, Phys. Rev. Lett. 84 (2000) 2108.
[2] W. Kutzelnigg, D. Mukherjee, Phys. Rev. A 71 (2005) 022502.
[3] Y. Cao, J. Romero, J. P. Olson, M. Degroote, P. D. Johnson, M. KieferovÅLa, I. D. Kivlichan,
T. Menke, B. Peropadre, N. P. D. Sawaya, S. Sim, L. Veis, A. Aspuru-Guzik, Chem. Rev. 119 (2019) 10856.
[4] N. Herrmann, M. Hanrath, J. Chem. Phys. 153 (2020) 164114.
[5] N. Herrmann, M. Hanrath, J. Chem. Phys. 156 (2022) 054111.