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MM: Fachverband Metall- und Materialphysik

MM 2: Computational Materials Modelling I - Multiscale: Fundamentals

MM 2.6: Vortrag

Montag, 26. März 2012, 11:30–11:45, TC 006

Fast, stable convergence of electronic structure calculations for nanomaterials — •Philip Hasnip — University of York, York, UK

Ab initio materials modelling methods have become essential tools for condensed matter physicists in a wide variety of fields. The advent of more and more powerful computers has allowed larger, more complex systems to be simulated and the dramatic improvements in both experimental growth and characterisation methods have allowed the length scale of theoretical simulations and experimental studies to coincide at the nanoscale.

Whilst there has been undoubted success in the modelling of nanostructures and materials, the approach is not without its problems. As the size of the simulation system is increased to the nanoscale, the conventional algorithms used to find the electronic groundstate often show poor convergence, and for large or complex systems they may fail to converge at all. We first discuss the root cause of these problems, and then present an alternative algorithm which is not only robust, but also faster for nanomaterials simulation.