ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Introduction into density functional theory

Date: 28.06.2010
Place: Summer School on Computational Materials Science, San Sebastian, Spain

Jörg Neugebauer

In this lecture a brief introduction into key concepts of various popular ab initio methods will be given, advantages and present limitations will be discussed, and examples with respect to applications in material science will be given. An important aspect to address real world problems is the limitation of ab initio techniques to rather small system sizes of typically a few hundred atoms, which makes it necessary to combine them with simulation techniques on the meso- and/or macroscale. Recent developments and perspectives of such multiscale approaches will be given with specific focus on the requirements on the ab initio side such as accuracy, efficiency etc.

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