Fakultät für Mathematik und Naturwissenschaften

Theoretical Chemistry

Density functional theory (DFT) is the major tool for quantum chemical calculations, extending to industrial applications in catalysis and material design. It mostly used to support experimental findings or study the fundamental mechanisms of chemical reactions but also increasingly employed in high-throughput calculations of materials properties.

We develop new methods to enhance the predictive power of Kohn-Sham DFT with emphasis on hybrid materials. Starting from fundamental concepts, simple models are derived and combined with efficient algorithms, and subsequently implemented into an established quantum chemistry program. New methods are thus readily at hand and applied to systems of chemical and physical interest.

To overcome limitations related to empirical and system-wide parameters, schemes are developed that adjust to the local electronic environment. Another important issue is strong correlation which is, e.g. related to bond breaking and transition metal chemistry and not captured by standard, state-of-the-art density functionals. In our work, the regime of strong electron correlation is explicitly taken into account by introducing a novel ingredient, namely the spherically-averaged charge density, for the construction of nonlocal functionals.

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