Workshop on crystal structure prediction with the USPEX code

Suny At Stony Brook, Stony Brook NY

Investigators

Abstract

Crystal structure prediction and computational materials design present important challenges in modern science, until recently believed to be plagued with insurmountable difficulties. The evolutionary methodology developed by Oganov and colleagues opened new ways for solving this problem. Their USPEX code is now used by researchers worldwide, from such diverse fields as geosciences, chemistry, physics and material sciences. Now computational materials design and crystal structure prediction is a booming field with very rapid developments of revolutionary nature. This workshop will train a new generation of experts in this field. The workshop will consist of lectures, given by the developers and experienced practitioners in the field, and hands-on tutorials. The lectures will cover the most important methodological discoveries and breakthroughs, made both by the organizers of this workshop and other groups. The tutorials will cover the basics, rising to the level of realistic research projects. This will give the students an opportunity to acquire skills and knowledge, necessary to pursue their own research projects. During hands-on sessions, and number of graduate students and postdocs will supervise the students and control their understanding of the material. The practical calculations will be done on computational resources of the Oganov lab (currently, over 300 cores), more than sufficient for these tutorial sessions, even taking into account the large number of participants. In preparation to this workshop and during it, unique set of pedagogical materials, which will become available openly on the Internet, will be created. The main aim of this workshop is to train a new generation of computational materials scientists, giving them essential skills in one of the most dynamically developing fields of modern science. This whole field, and the methods that will be taught at the workshop, are the future of both fundamental science and industry. Currently, there are no courses or educational programs in this young field of science. Regular workshops of this kind will help to define the scope, program, and pedagogical materials for courses on Computational Materials Discovery and Crystal Structure Prediction. The pedagogical materials will be made generally and openly available through the Internet, and thus it will be possible to incorporate them in courses taught by other institutions. Participation of women and minorities will be encouraged.