Workshop "Evolutionary structure prediction using the USPEX code"
(Stony Brook, USA, 10-15 December 2012)
Organizers
Artem R. Oganov (Stony Brook University, USA)
Andriy O. Lyakhov (Stony Brook University, USA)
Gilles Frapper (Univeristy of Poitiers, France)
Mario Valle (Swiss Supercomputer Centre, Manno, Switzerland)

Supporting organizations
National Science Foundation (NSF) and COMPRES (NSF),
Stony Brook University (Offices of the Vice-President for Research,
Provost, and College of Arts and Sciences).

The Venue
The workshop will be held at Stony Brook University

The Program
Day 1.
9:00-10:30 A.R. Oganov "Crystal structure prediction and USPEX"
11:00-12:30 M. Hybertsen "The dream of computational materials design: a personal perspective"
LUNCH
14:30-18:00 M. Valle "Visualizing and analyzing crystal structures with STM4"

Day 2.
9:00-10:30 A.R. Oganov "Basics of crystal chemistry"
11:00-12:30 P.B. Allen "Electronic structure and periodic DFT"
LUNCH
14:30-16:30 A.R. Oganov "Tutorial on predicting novel high-pressure phases" 
16:45-18:00 A.O. Lyakhov "Mini-tutorial on the optimization of physical properties 

Day 3. EXCURSION and social program.
Day 4.
9:00-10:30 Q. Zhu "Molecular structure prediction with USPEX"
11:00-12:30 A.O. Lyakhov "Variable-composition systems"
LUNCH
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"
Day 5.
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"
LUNCH
14:30-18:00  Q. Zhu " Predicting nanoparticles and surface reconstructions ".  

Day 6.
9:00-10:30 Q. Zhu "Non-evolutionary methods in the USPEX code".
11:00-12:30 A.O. Lyakhov "Optimization of physical properties"
LUNCH
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 [1], yet until recently was thought to be impossible [2]. 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 [1]. 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 [6] 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 [11]. 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.
REGISTRATION: http://naples.cc.sunysb.edu/secct/sbfevents.nsf/uspex 
Space is limited, so register early. 
Early registration fee is $500 and ends close of business on November 9.
Late registration fee is $570 and registration ends close of business on November 16.
Registration fee covers hotel accommodation during the entire workshop, most lunches and dinners and the excursion on December 12.
 
References:
[1] Modern Methods of Crystal Structure Prediction. Wiley-VCH. Ed. Oganov A.R. (2010).
[2] Maddox J. (1988). Crystals from First Principles. Nature 335, 201.
[3] Schön J.C., Jansen M. (2001). Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I. Z. Krist. 216, 307-325.
[4] Martonák R., Laio A., Parrinello M. (2003). Predicting crystal structures: The Parrinello-Rahman method revisited. Phys. Rev. Lett. 90, art. 075503.
[5] Goedecker S. (2004). Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. J. Chem. Phys. 120, 9911-9917.
[6] Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, 244704.
[7] Lyakhov A.O., Oganov A.R., Valle M. (2010). How to predict very large and complex crystal structures. Comp. Phys. Comm. 181, 1623-1632.
[8] Oganov A.R., Chen J., Gatti C., Ma Y.-Z., Ma Y.-M., Glass C.W., Liu Z., Yu T., Kurakevych O.O., Solozhenko V.L. (2009). Ionic high-pressure form of elemental boron. Nature 457, 863-867.
[9] Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009). Transparent dense sodium. Nature 458, 182-185.
[10] Li Q., Ma Y., Oganov A.R., Wang H.B., Wang H., Xu Y., Cui T., Mao H.-K., Zou G. (2009). Superhard monoclinic polymorph of carbon. Phys. Rev. Lett. 102, 175506.
[11] Valle M. (2005). STM3: a chemistry visualization platform. Z. Krist. 220, 585-588.
[12] VASP http://cms.mpi.univie.ac.at/vasp/
[13] Quantum Espresso http://www.pwscf.org/ 
[14] SIESTA: http://www.icmab.es/siesta
[15] USPEX code: http://han.ess.sunysb.edu/USPEX.html - USPEX is the most widely employed tool for crystal structure prediction, used by over 1100 researchers worldwide
NEWS: Registration is open at: http://naples.cc.sunysb.edu/secct/sbfevents.nsf/uspex