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Methods

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A major asset of our institute is the competence in developing conceptual and computational methods based on static and time-dependent density functional theory (DFT), and reduced density matrix functional theory (RDMFT), diagrammatic many-body perturbation theory (e.g. GWapproximation), dynamical mean field theory (DMFT) in combination with exact diagonalization schemes to deal with the quantum impurity problem, classical Monte Carlo techniques, and molecular and spin dynamics, paying particular attention to the description of increasingly complex solids and to massively parallel high performancecomputers that will provide petaflop performances.

The complexity dimension of solids and nanostructures addresses their structural and chemical complexity and disorder, the dimensionality of solids, the topological complexity of the electronic and magnetic structure, and solids whose properties are a result of a manifestation of an increasingly complex electron-electron interaction (e.g. van der Waals interaction, orbital ordering).

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The participation in method development provides an excellent education for our students. The development of novel methods gives us the opportunity to do very novel research. It allows also covering a rich spectrum of solids (e.g. molecules, atomic scale clusters, graphene, surfaces, interfaces and heterostructures of semiconductors, insulators, of magnetic, ferroelectric and multiferroic materials) and a rich spectrum of phenomena (e.g. structural and chemical disorder, dynamical instabilities, electron excitations,  non-collinear magnetism, spinwaves, spin-relaxation and spindynamics, ballistic and transversal transport, Mott transition, and orbital ordering).

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To achieve these goals we are member of the Institute for Advanced Simulation (IAS). We have developed and are developing a set of computational methods in particular density functional theory based methods that include hybrid functionals, exact exchange in the optimized effective potential formulation, Green-function embedding, or the calculation of  topological invariants or run on BlueGene computers. We collaborate also with experts on numerical mathematics and experts on computer architectures and technologies e.g. of the Exascale Innovation Center.

Many of our methods are available for use by the scientific community and are collected at the page juDFT.


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