Prof. Yanming Ma: Materials Structural Prediction via CALYPSO methodology (2012/09/28) |
| ( 2012-09-21 ) |
Title | Materials Structural Prediction via CALYPSO methodology | Speaker | Prof. Yanming Ma State Key Lab of Superhard Materials, Jilin University |  | Time | 10：00am, September 28, 2012 | Place | Exhibition Hall, HFNL building | | Brief Bio of the Speaker | 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 structure prediction of materials (e.g., bulk, 2D layers, surface, interface, and cluster, etc) and 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, Nature Commun, PNAS, PRL, JACS, etc. His research work on “transparent dense sodium” has been selected as 2009 top ten news of fundamental researches in China. His CALYPSO method on structure prediction has been used by more than 300 researchers world-widely 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 and Changjiang scholarship of Ministry of Education. | Abstract | We have developed an efficient CALYPSO (Crystal structural AnaLYsis by Particle Swarm Optimization) method for structure prediction from “scratch”. CALYPSO methodology is based on a global minimization of free energy surfaces merging total-energy calculations via CALYPSO 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 successfully benchmarked in many known structures. The high success rate demonstrates the reliability of this methodology and illustrates the promise as a major technique on structure determination. Currently CALYPSO method is free for academic use (please register at http://www.calypso.org.cn) and has been world widely used by more than 300 researchers world-widely distributed over 260 countries. I will give a short introduction on the main principles of this methodology and present some examples on the applications of CALYPSO into the prediction of novel high pressure structures of lithium, oxygen, Bi2Te3, water ice, nitrogen, and calcium hydride. Other success examples on structure prediction of 2D layers and clusters will be also presented if time is allowed. |
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