Electronic structure theory: electron transport and density functional theory

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Many areas of modern biology, geology, chemistry, physics, materials science etc., share a common theoretical framework. The most important component of this framework is the quantum theory of electrons (electronic structure theory). It not only enables us to understand the physical and chemical properties of the molecules, nano structures, solids and such, it also allows us to predict them with computer simulations. In our research, we want to improve the available electronic structure theories and develop new ones. In particular, we focus on solving problems of molecular electronics, where electronic devices are built from individual molecules, and we focus on advancing density functional theory, which provides presently the most powerful tools for computational modeling.