Cycle/Years
39th cycle [2023-2026]
Contacts
Supervisors
Prof. Filippo Lipparini and Prof. Jürgen Gauß
Title of the PhD project
Cholesky decomposition implementation of molecular response properties at the Coupled Cluster level
Abstract of the PhD project
The accurate, nearly quantitative determination of molecular properties for single-reference systems, i.e. closed-shell molecules in their ground state at their equilibrium geometry, can be achieved by means of Coupled Cluster (CC) theory. CC methods cannot however be reliably applied to large systems, due to the steeply scaling computational cost accompanying their implementation, both in terms of the number of floating point operations and storage requirements. This project aims to extend the applicability of such schemes to the calculation of properties for larger and more chemically relevant molecules. The reformulation and subsequent implementation of CC theory by means of efficient numerical techniques, such as the Cholesky decomposition (CD) of the electron repulsion integral matrix and its derivatives, will be pivotal in that regard. The CD machinery will thus be employed in the computations of static magnetic and excited state properties at the CCSD level. Highly accurate predictions for such properties will then be achieved by perturbatively adding the contribution of triple excitations, by extending the aforementioned formalism to the CCSD(T) and CC3 approaches.
Academic Fields and Disciplines (SSD), main and secondary
CHIM02
