题 目： Structure Prediction via CALYPSO methodology: Theory and Applications

报告人：Professor Yanming Ma （马琰铭）

          State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China

时 间：2012年8月28日(星期二)10:00

地 点：中心教学楼701

Abstract：
We have developed an efficient CALYPSO methodology [1-2] for materials structure prediction from “scratch”. The approach is based on an efficient global minimization of free energy surfaces merging total-energy calculations via PSO technique and requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions (e.g., pressure). The CALYPSO algorithm has been implemented in Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) package [1-2] and successfully benchmarked through the blind prediction of many known systems with various chemical bonding environments (e.g., metallic, ionic, and covalent bonding). The high success rate demonstrates the reliability of this methodology as a major technique on structure prediction. Currently, CALYPSO method has been applied to the structure prediction problems on clusters [3], surfaces [4], 2D layers [5], and 3D crystals [1], and widely used by about 300 international users distributed over 26 counties.
We recently have applied the CALYPSO method to solve complex insulating high pressure structures of lithium [6] and Bi2Te3 [7], to predict the partially ionic high pressure phases of water ice [8], molecular dissociation of solid oxygen [9], and the novel sodalite hydrogen cage of CaH6 hydride [10].
References
[1] Y. Wang, et al, Phys. Rev. B 82, 094116 (2010); Comput. Phys. Commun. 183, 2063 (2012).
[2] Y. Ma, et al., CALYPSO: a structure prediction package. Free for academic use, please register at http://www.calypso.org.cn.
[3] J. Lv, et al., J. Chem. Phys. 137, 084104 (2012)
[4] S. Lu, et al., submitted (2012)
[5] Luo, et al., J. Am. Chem. Soc. 133, 16285 (2011).
[6] J. Lv, et al., Phys. Rev. Lett. 106, 015503 (2011)
[7]L. Zhu, et al., Phys. Rev. Lett. 106, 145501 (2011).
[8] Y. Wang, et al., Nature Commun. 2, 563 (2011).
[9] L. Zhu, et al., Proc. Natl. Acad. Sci. USA 109, 751 (2012).
[10] H. Wang, et al., Proc. Natl. Acad. Sci. USA 109, 6463 (2012).

Curriculum Vitae:
Prof. Yanming Ma received his Ph.D. degree in Condensed Matter Physics from Jilin University, China in 2001. He then spent several years in National research council of Canada, ETH of Zurich, RIKEN of Japan, Hongkong University for long-term postdoctoral or short-term collaboration researches. He is currently a full Professor in Jilin University. His research interests mainly focus on development of methods on crystal structure prediction and materials design and application of the developed techniques to the exploration of intriguing physical phenomena and exciting new physics of condensed matters under high pressure. He has given more than 30 invited talks in the international conferences and published more than 150 peer-viewed papers, some of which appear on Nature (2), Nature Commun. (1), PNAS (7), PRL (11), etc. His CALYPSO method on structure prediction has been widely used by about 300 international users distributed over 26 countries. He has won the “Jamesion award” from international association on high pressure science and technology, outstanding young scientists award of China, Changjiang Scholar program of China, and, 2009 top 10 news of basic researches of China, First prize on Natural science of Ministry of Education.
For more information please refer to Prof. Ma’s webpage: http://nlshm-lab.jlu.edu.cn/mym.html. CALYPSO code for structure prediction is free for academic use. Please register at http://www.calypso.org.cn.

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