Density functional theory and theory of molecular electronic devices

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Many modern areas of research, such as material- and nano science as well as all of chemistry and large parts of physics have a common theoretical framework. The most important component of this framework is electronic structure theory. Electronic structure theory not only enables us to understand the physical and chemical properties of the systems of interest, it also allows us to predict them with computational tools. In our research, we want to extend the available theories and develop the corresponding software for the field of molecular electronics. In molecular electronics one tries to build devices, such as transistors, form individual molecules. Our work will provide improved computational approaches to determine the structure, stability, conductance, etc. of molecular electronic devices.