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Users Group Meeting 2008

Secluded in the New Mexican mountains, Taos hosted a high level meeting in every respect: an elevation of 7000 ft / 2100 m and presentations on topic on the forefront of research:


Novel methods for Molecular Dynamics (accelaration) and implications for transition state search, the upcoming VASP 5 and its new functionals, and surface reactions (where physics and chemistry meet).



Erich Wimmer


Mysteries Unraveled: The Optical and Mechanical Properties of ZnS Yield Their Secrets to Computational Materials Science

Brian Zelinski - Raytheon


Atomic Simulation of Hydroxyl Radical Generation and Attack on Air Contaminants Mediated On Hydrated Titania Surfaces

Susanne Opalka - United Technologies Corporation


Structure and energetics of defects in oxides and the simulation of a silicon-hafnia-tungsten stack

Clive Freeman


Accelerated Molecular Dynamics Methods

Art Voter - Los Alamos National Laboratory


Experimental and computational results in vibrational spectrometry: Previous results for nuclear materials

Denis Bormann - Centre National de la Recherche Scientific d’Orleans


Adventures in Structural Research

Jannie Pretorius - U Pretoria


Pinning of graphene to Ir(111) by Ir clusters

Peter Feibelman - Sandia National Laboratories


VASP Practitioners Guide to DFT Functionals: PBE, PBEsol, rPBE, AMO5, hybrids and…

Georg Kresse - U Vienna


Determining light atom positions in powder structures using VASP

James Kaduk - Ineos Technologies


Technical outlook and software demonstration



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