Extending the Reach of Cluster Perturbation Theory: From Solvation Effects to Massively Parallel Computing

PhD defence by Magnus Bukhave Johansen

Assessment Committee

Professor Stephan P. A. Sauer, Chemistry, University of Copenhagen (Chairperson)
Professor Ove Christiansen, Department of Chemistry, Aarhus University
Professor Daniel Crawford, Department of Chemistry, Virginia Tech

Supervisors

Professor Kurt Valentin Mikkelsen

Department

Department of Chemistry

Place

Building: HC Ørsted Institutet, Room: Auditorium 2, Universitetsparken 5, 2100 København Ø

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Short description of the thesis

Accurate prediction of molecular properties is of fundamental importance in quantum chemistry. However, the prohibitive cost of high-accuracy wavefunction methods severely limits the systems that can be targeted. Cluster perturbation (CP) theory is a framework for obtaining low-cost corrections to properties calculated using simpler methods, with the aim of approximating those obtained using high-level methods. In this project, CP theory has been extended in several key ways, including to describe light absorption and environmental effects. Furthermore, several implementations of these methods have been developed, with a focus on utilizing modern heterogeneous computing clusters. The results demonstrate that CP theory can deliver highly accurate molecular properties at a fraction of the computational cost of higher-level methods.