During his PhD studies, Andreas Buchgraitz Jensen worked on developments in nuclear dynamics methods using coupled cluster and benchmarking of the electronic structure description of atmospherically relevant molecular clusters. Quantum dynamical descriptions of nulcear dynamics is important in the understanding of molecular behaviour like reactions which are essential in chemistry. The developments involved a very efficient implementation of TDMVCC at a restricted level of accuracy, this paves the way for future efficient and more general implementations. The benchmarking of molecular clusters, is important in understanding which approximative electronic structure methods should be applied to molecular clusters. This is important when physical properties are of interest, such as stability.

The PhD study was completed at Department of Chemistry, Faculty of Natural Sciences, Aarhus University.

This summary was prepared by the PhD student.

Time: Friday, 22 November 2024 at 13:15
Place: Building 1510, room Aud 1, Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C.
Title of PhD thesis: Effective Quantum Dynamical Coupled Cluster Developments & Benchmarks of Quantum Chemical Methods for Molecular Clusters
Contact information: Andreas Buchgraitz Jensen, e-mail: buchgraitz@chem.au.dk, tel.: +45 51244082
Members of the assessment committee:
Professor Christof Hättig, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Germany
Professor Thomas Bondo Pedersen, Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Norway
Associate Professor Marianne Glasius (chair), Department of Chemistry, Aarhus University, Denmark
Main supervisor:
Professor Ove Christiansen, Department of Chemistry, Aarhus University, Denmark
Co-supervisor:
Assistant professor Jonas Elm, Department of Chemistry, Aarhus University, Denmark
Language: The PhD dissertation will be defended in English

The defence is public.
The PhD thesis is available for reading at the Graduate School of Natural Sciences/GSNS, Ny Munkegade 120, building 1521, 8000 Aarhus C