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Kurzbeschreibung
Mitschnitt einer Veranstaltung am Montag, dem 27. September 2010 im Christian-Doppler-Hörsaal der Fakultät für Physik der Universität Wien
Es sprechen Christoph Dellago (Dekan der Fakultät für Physik) und Heinz Engl (Vizerektor der Universität Wien)
Moderation: Georg Kresse (Universität Wien)
Mit Festvorträgen von Volker Heine (University of Cambridge) und Erich Wimmer (Materials Design, USA)
1) Volker Heine: Some thoughts about Jürgen's work in the history of our subject
Abstract: Jürgen Hafner started in the early 1970s with pseudopotential calculations on the structures and properties of sp-bonded metals, improving on work done elsewhere. This expanded in four directions, transition metals, molten metals, magnetism and alloys, and combinations of these. As well as electronic structure calculations, he worked with Gerhard Kahl to advance the statistical mechanical classical theory of liquids for the molten metals. In magnetism he was one of the pioneers of calculations with non-collinear spins. All this led into two directions which dominated much of his work for many years, namely the theory of glassy metals and that of quasicrystals. One notable result on the latter was to show that it was possible to construct hypothetical materials for which the quasicrystalline state is indeed the lowest energy structure.
2) Erich Wimmer: Industrial Impact of Density functional theory in general and VASP specifically
Abstract: During the past two decades VASP has gained worldwide recognition as a leading program in the field of computational materials science, reaching from fundamental research to specific industrial applications. Among the many users of VASP we find some of the world’s largest industrial organizations and the most prominent research organizations including the automotive industry, microelectronics, the chemical and petrochemical process industry, and the electric power sector. This contribution highlights the reasons underlying this remarkable achievement, which include the right algorithmic choices in the early stages of the development of VASP, their highly efficient implementation, completeness, robustness, and a large number of outstanding scientific publications providing ample validation. As an illustration, recent applications to industrial problems are presented.
Inhalt
Kapitel Titel Position
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1. Vorspann 00:00:00
2. G. Kresse: Eröffnung 00:00:25
3. C. Dellago: Einleitung 00:01:52
4. H. Engl: Über Jürgen Hafner 00:10:00
5. J. Hafner: Rückblick 00:13:40
6. G. Kresse: Über das Symposium 00:19:09
7. V. Heine: Main topics in Jürgen Hafner's work 00:27:12
8. V. Heine: Universal phase diagrams 00:38:49
9. V. Heine: International collaborations 00:44:41
10. V. Heine: The early days of computing 00:54:51
11. E. Wimmer: Industrial goals 01:07:14
12. E. Wimmer: Impact of DFT methods 01:13:36
13. E. Wimmer: Reasons for the success of VASP 01:17:12
14. E. Wimmer: Examples 01:21:25
15. Discussion 01:41:25
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