Kohn-Sham density-functional theory (DFT) simulations have become one of the standard computational approaches to predict physical or chemical properties of molecules and solids. A recent focus in this field has been the development of specialised frameworks for high-throughput calculations where the aim is to systematically compute the properties of a …read more
These pages present an overview of my research activities. Click on the title or the cover image for more details.
Recently spectroscopic methods in the X-ray regime for the study of the electronic and atomic structure of molecules, have seen key experimental advances. Modelling the involved core-excitation processes accurately is, however, rather demanding. One of the reasons is that the core-excited eigenstates are usually encountered in the same energy range …read more
In the second half of my PhD studies I turned my focus towards developing quantum-chemical simulation methods using Coulomb-Sturmian basis functions. Coulomb Sturmians are atom-centred, exponentially decaying functions, which show some desirable properties. For example they are complete and computing the required two-electron integrals is simpler compared to Slater-type orbitals …read more
In the first half of my PhD studies in the Dreuw group in Heidelberg I investigated novel approaches for solving the Hartree-Fock (HF) problem using the finite-element method (FEM). The FEM is a standard approach for solving partial differential equations and the aim of the project was to apply it …read more