Bernhard Langwallner - Electronic Density Functionals In Material Science - Modeling and Computation

Density Functional Theory (DFT) is a very important model in computational quantum chemistry and materials science. Instead of calculating the electronic ground state wave function of a system, the electronic density is computed. This reduces the dimension of the problem and renders calculations for large molecules or solids feasible. We will give a brief introduction to a simple class of density functionals, so called orbital free density functionals, and discuss a numerical discretization using the Finite Element Method. We will also address the question how an elastic continuum model for a material can be derived from the density functional. This is relevant for the development of so called multiscale methods for materials. These methods couple models with entirely different inherent length scales in order to save computation costs.

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A copy of his talk is available here.

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