Research interests

These pages present an overview of my research activities. Click on the title or the cover image for more details.

  1. Novel methods for high-throughput density-functional theory using DFTK

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    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 …

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  2. The error of the core-valence approximation for describing core-excited states

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    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 …

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  3. Quantum chemistry using Coulomb-Sturmian basis functions

    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 …

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