Structure by Design towards Materials Discovery

ABSTRACT

Atomistic structures of materials occupy a central position, when establishing a correspondence between materials performance and chemical compositions. Theoretical prediction of atomistic structures becomes the key for the purpose of materials design. We have developed a swarm-intelligence based CALYPSO approach for structure prediction from “scratch” without relying on any prior known knowledge of structures (See more information at http://www.calypso.cn). The method is widely used by 1900 users in 56 countries to design multi-dimensional materials ranging from bulk 3 D crystals, 2 D layers and surfaces, to 0 D nanoclusters, etc. The resultant research papers are now beyond 475. Other attracting features, e.g., functionality-driven design of materials, design of protein structures, and searching for solid-solid transition states, are also available in CALYPSO code. This talk will give a general introduction to the CALYPSO method and its application in design of various functional materials under high pressures.

BIOGRAPHY

Prof. Yanming Ma (http://mym.calypso.cn) received his Ph.D degree 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 Tang Aoqing Professor of Jilin University and dean of college of physics in Jilin University. His research interests mainly focus on development of simulation methods on prediction of atomistic structures and calculations of electronic structures, and exploration of exciting physics of condensed matters under high pressure. He and his team have developed an efficient CALYPSO method and its same-name code for structure prediction based on swarm intelligence algorithm. Prof. Ma received several prestigious awards (e.g., Distinguished Young Scientist Award and Changjiang Scholar Award, etc) in China, and “Jamesion” award from the international association for high-pressure science and technology and “Walter Kohn” Prize from ICTP and Quantum Espresso Foundation.