Workshop "Computational Discovery of New Materials and Mineral Phases: evolutionary structure prediction using the USPEX code"
(Xi'an, China - 2-6 August 2011)

BOOKLET with practical details and scientific program (click here).
Artem R. Oganov (Stony Brook University, USA)
Laifei Cheng (Northwestern Polytechnical University, Xi'an, China)
Qingfeng Zeng (Northwestern Polytechnical University, Xi'an, China)
Tian Cui (Jilin University, Changchun, China)

Invited speakers
Tian Cui (Jilin University, Changchun, China)
Zhiqiang Feng (University d'Evry, France)
Gilles Frapper (University of Poitiers, France)
Chaohao Hu (Guilin University of Electronic Technology, China)
Andriy O. Lyakhov (Stony Brook University, USA)
Artem R. Oganov (Stony Brook University, USA)
Mario Valle (CSCS, Switzerland)
Qingfeng Zeng (Northwestern Polytechnical University, Xi'an, China)
Weiwei Zhang (China Agricultural University, Beijing, China)
Qiang Zhu (Stony Brook University, USA)
Xiang-Feng Zhou (Nankai University, Tianjin, China)
Supporting organizations
International Cooperation Office (Northwestern Polytechnical University, Xi'an, China)
College of Arts & Sciences, Provost and Vice-President for Research (Stony Brook University, USA)
National Key Laboratory for Thermostructure Composite Materials (Xi'an, China)
Beijing Hongcam Software Technologies, Ltd. (Beijing, China)

The Venue
The workshop will be held at Xi'an, a major scientific hub of China and the ancient capital of the Chinese Empire. For thousands of years Xi'an was the center of Chinese civilization. This is where China started some 5000 years ago and where it was unified 2200 years ago by Qin Shi Huang, whose Mausoleum and Terracotta Army, as well as tombs of most Chinese emperors are located in or around Xi'an.  Xi'an is where the Silk Road began, linking Far East with Western Asia and Europe as early as 2000 years ago. In Asian history Xi'an played perhaps an even more important role than Rome had in European history. For lovers of history and archaeology, a trip to Xi'an is a must. The workshop will include two excursions, one in the city and one on the historical sites around Xi'an. See and for more information.
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 ( USPEX has outperformed other methods in a recent blind test of inorganic crystal structure prediction [1]. Today, the USPEX code is utilized by over 500 researchers worldwide.
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.

Sample lectures:
Artem R. Oganov "Evolutionary crystal structure prediction"
Mario Valle "How to analyze thousands of complex crystal structures in a minute"
Qingfeng Zeng "Computational phase diagram: post-USPEX"

Prizes for participants
The workshops will include hands-on tutorials with real small-scale research projects. The most successful participants will receive prizes - A.R. Oganov's book "Modern Methods of Crystal Structure Prediction". 

Registration fees include all living expenses and conference materials and will be: students: 300 USD (2000 CNY); academic participants: 400 USD (2600 CNY); non-academic participants: 500 USD (3200 CNY);  accompanying persons: 200 USD (1300 CNY); commercial exhibitions: 1000 USD/site (6000 CNY/site).
Registration procedure: Each participant should fill in the registration form and hotel reservation form and email them to Prof. Qingfeng Zeng ( or If you are a foreigner and need a visa for China, please send at the same time a request for visa assistance. This must be done before 15 June 2011, but we encourage earlier registrations, in view of a limited number of spaces for the workshop and a limited number of hotel rooms. Payments should be paid by the participants on arrival; invoices will be given.

[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
[13] Quantum Espresso 
[14] SIESTA:
[15] USPEX code: - USPEX is the most widely employed tool for crystal structure prediction, used by over 500 researchers worldwide