14:30-16:30 Q. Zhu "Tutorial on molecular structure prediction with USPEX"
16:45-18:00 A.O. Lyakhov "Mini-tutorial on the variable composition calculations"
9:00-10:30 A.O. Lyakhov and Q. Zhu "Predicting the structures of nanoparticles and surface reconstructions with USPEX"
11:00-12:30 G. Frapper "From molecules to bulk solids: effects of dimensionality and pressure on the chemistry"
14:30-18:00 Q. Zhu " Predicting nanoparticles and surface reconstructions ".
9:00-10:30 Q. Zhu "Non-evolutionary methods in the USPEX code".
11:00-12:30 A.O. Lyakhov "Optimization of physical properties"
14:30-18:00 USPEX team "Questions and answers."
Rationale and outline
Prediction of the atomic structure of matter is crucial for understanding the physics and chemistry of materials , yet until recently was thought to be impossible . A series of recent methodological developments [3-7] helped to make this problem tractable and demonstrated numerous successes. This direction of research is creating a scientific and technological revolution in our times.
Among the existing methods, the most widely used one is the evolutionary algorithm USPEX [6,7], implemented in the same-name freely distributed code (http://han.ess.sunysb.edu/~USPEX). USPEX has outperformed other methods in a recent blind test of inorganic crystal structure prediction . Today, the USPEX code is utilized by over 1100 researchers worldwide and is by far the widest-used code in the field of structure prediction and computational materials design.
Among its achievements are the discovery of a transparent phase of sodium, partially ionic structure of boron, and a new superhard allotrope of carbon [8-10].
Fig. 1. An example of an evolutionary simulation using USPEX  predicting this structure without any experimental information (a). USPEX and other approaches have been reviewed in a recent book edited by A.R. Oganov (b).
The workshop will consist of invited talks, detailed tutorials on structure prediction for crystals, surfaces and nanoparticles, and data analysis tools . A contributed poster session and short scientific presentations will be organized. There will be a plenty of time for discussions, as well as local excursions and a banquet.