VLab tutorial on computational materials/mineral physics

The Virtual Laboratory for Earth and Planetary Materials, VLab (http://www.vlab.msi.umn.edu), the Minnesota Supercomputing Institute for Digital Technology and Advanced Computation (MSI), and the Italian National Simulation Center DEMOCRITOS (http://www.democritos.it/) announce a 2-week tutorial on first principles calculations. The tutorial will take place between May 21 and June 03, 2006, at MSI, University Of Minnesota, Minneapolis.

The first week will consist of presentations on theoretical foundations. Whole-day lectures will be intercalated by recitations. The second week will consist of hands-on experience with the open source (and free!!) package Quantum ESPRESSO (http://www.quantum-espresso.org) and will invlove whole- day instruction with exercises on predetermined problems.

The syllabus will include some of these topics:
1st-2nd weeks: electron gas, Bloch functions and band structure, phonons, Hartree-Fock method, Density Functional Theory, exchange correlation functionals, pseudopotentials, density functional perturbation theory, molecular dynamics.
2nd week: Quantum ESPRESSO package, i.e., PWSCF, PHONON, CPWe, plus auxiliary programs.

Confirmed instructors at present: Dario Alfe' (UCL), Philip B. Allen (Stony Brook), Stefano Baroni (DEMOCRITOS & SISSA), Matteo Cococcioni (MIT/U of Minnesota), Stefano de Gironcoli (DEMOCRITOS & SISSA), Nicola Marzari (MIT), Ilja Siepmann (U of Minnesota), Don Truhlar (U of Minnesota), Renata Wentzcovitch (U of Minnesota).

The VLab, with the aid of MSI, will cover registration fees and will try to cover 100% of lodging and meals for all participants. The final level of financial support will be established after the pre-registration deadline. Please write asap to Debbie Schutta (dschutta@msi.umn.edu) to pre-register and guarantee a spot. The number of participants will be limited. The pre-registration deadline is January 15, 2006.



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