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46973-SE
WIEN2007: Hands-on Workshop on the WIEN2k Package, June 2007, University Park, PA

Jorge O. Sofo, Pennsylvania State University

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The WIEN2007: Hands-on Workshop on the WIEN2k Package organized by the Materials Simulation Center at Penn State University was held from June 10 to June 14 2007. The WIEN2k Package is a code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. The workshop consisted of a set of lectures given by invited speakers, guided examples of the use of the package in a tutorial form, and exercise/lab sessions for the participants to use the code under the coaching of the Invited speakers and tutors.  All the invited speakers are developers of the package:

• Karlheinz Schwarz, from the Technical University of Vienna (Austria), leader of the project.
• Peter Blaha, from the Technical University of Vienna (Austria), principal author and maintainer of the code.
• Claudia Ambrosh-Draxl, form University of Leoben (Austria), principal author and maintainer of the optical properties package.
• Georg Madsen, from the Department of Chemistry, University of Aarhus, Denmark. Expert on spin-orbit calculations with p1/2 relativistic local orbitals and non-collinear magnetism
• Laurence D. Marks, from Northwestern University (U.S.A.). Nanoscale and Picoscale Structure and Properties.
• Kevin Jorissen, (Univ. of Washington, USA and Univ. of Antwerp, Belgium.). Theoretical and computational aspects of Electron Energy Loss Spectroscopy (EELS) and X-ray Absorption Spectroscopy(XAS).
• Andrés Saúl, from CINAM, Marseille (France). Calculation of surface energies and surface stresses.

The presentations covered from the scientific basis of the package to the technical details, including: DFT concepts and applications, local orbital extensions, linear and non-linear optical properties calculations, spin-orbit and relativistic calculations, LDA+U, core level spectroscopies, and surface energy and stress calculations.

The participants attended the lectures and enjoyed numerous hours of guided hands-on exercises and projects. A hardcopy of the Users Guide was included with the registration package.

The workshop hosted 34 participants from Canada, Colombia, Germany, Israel, Mexico, Switzerland and the USA. The 25 US participants came from different Universities and National Labs across the country including: Arizona State, California State, Georgetown University, Indiana State, National Energy Technology Lab., National Renewable Energy Lab., University of Delaware, University of Pennsylvania, University of Texas, . In addition to the registered participants the workshop activities were open to the local graduate and undergraduate students.

This was the third meeting of this community of users and developers in the US. It represented an excellent opportunity to bring the authors of the package in contact with the US community of users, including local graduate students. The activity is planned to have a biannual frequency.

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