Universität Augsburg - Institut für Physik
Institut für Physik   Universität Augsburg

From Quantum Mechanics to Materials Design

Volker Eyert

Institut für Physik, Universität Augsburg

Density functional methods experience growing interest both in basic research and industrial applications. No doubt, this success story would have not been possible without the tremendous increase of computer power in the last decades. Yet, its origin actually goes back to the early days of quantum mechanics and the theoretical concepts derived from it, which altogether have paved the way for nowadays materials science. The capabilities of modern band structure methods to explore the electronic, structural, and magnetic properties of matter are illustrated with recent results on FeS2 and VO2.

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