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Department of Chemistry
Dynamics of Condensed Matter (DCM)
Prof. Dr. Thomas D. Kühne
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Research Concept

Chemical as well as physical processes are intrinsically associated with large length and time scales. Thus, an at least partially quantum mechanical description of such a many-body system is analytically only possible in very few exceptional cases. Instead, a statistical mechanical treatment with quantum mechanical methods that can be solved by modern massively parallel high-performance computers is required. The main task is therefore to devise and implement novel numerical techniques, which are as efficient as possible and yet, at the same time, qualitatively reproduce the correct chemistry and physics of the original system.

However, our purpose is not solely the development of new algorithms, but to solve scientifically relevant questions of chemistry, physics, material sciences and biophysics. In general our main interest is the investigation of complex systems in condensed phases (liquids, solids and supramolecular systems). In particular, our research group focuses on studying aqueous systems such as water interfaces, water in confined geometries, biological relevant reactions in aqueous solution and the heterogenous “on-water” catalysis. Additionally, we are also investigating sustainable systems and energy materials, specifically CIGS-based thin-film solar cells, polymer electrolyte fuel cells, lithium-sulfur batteries, novel hydrogen-storage materials, solid hydrogen, non-volatile phase-change materials and topological Weyl-semimetal-based catalysis.

Our methodological focus is on the development and application of the molecular dynamics technique at finite temperatures on large length and time scales, where the atomic forces are calculated "on-the-fly" by parameter-free electronic structure methods. In particular, the second generation Car-Parrinello ab-initio molecular dynamics method, which we developed, allowed to study phenomena that previously  ...

For us, the application of the simulation methods we develop to scientifically relevant questions of chemistry, physics, material sciences and biophysics is of uppermost importance. On the one hand as the definite demonstration of their utility in rationalizing and predicting new phenomena, but on the other hand also to inspire new methodological developments. In general, our current and future research projects ...

Our group investigates promising materials for energy harvesting (solar and thermoelectric energy), energy storage (batteries and hydrogen storage), and photocatalytic applications. The objective is to discover and examine new, inexpensive, and abundant functional materials for future devices.

The characterization of structure and dynamics in condensed phase systems that lack long-range order is still a challenging topic in present day physical chemistry. This is despite the fact that condensed phase spectroscopy has achieved tremendous technical advances in the past decades, enabling the measurement of the frequency, intensity, linewidth, and line shape of a spectrum with breathtaking accuracy.

 

Head

Prof. Dr. Thomas Kühne

Theoretical Chemistry - Research Group Kühne

Thomas Kühne
Phone:
+49 5251 60-5726
Office:
NW 2.875
Web:

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