Workshop on crystal structure prediction with the USPEX code

使用 USPEX 代码预测晶体结构研讨会

• 批准号: 1246721
• 负责人: Artem Oganov
• 金额: $ 0.5万
• 依托单位: SUNY at Stony Brook
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-02-15 至 2014-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1246721&HistoricalAwards=false
• 关键词: Workshop; crystal; structure; prediction; USPEX

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.

晶体结构预测和计算材料设计是现代科学中的重要挑战，直到最近还被认为受到难以克服的困难的困扰。奥加诺夫和他的同事开发的进化方法论为解决这个问题开辟了新的途径。他们的USPEX代码现在被世界各地的研究人员使用，他们来自地球科学、化学、物理和材料科学等不同领域。现在，计算材料设计和晶体结构预测是一个蓬勃发展的领域，具有革命性的快速发展。这次研讨会将培训这一领域的新一代专家。研讨会将包括由开发人员和该领域经验丰富的实践者讲授的讲座和实践教程。讲座将涵盖最重要的方法学发现和突破，这是由这次研讨会的组织者和其他小组所做的。这些教程将涵盖基础知识，上升到现实研究项目的水平。这将使学生有机会获得从事他们自己的研究项目所需的技能和知识。在实践环节中，研究生和博士后的数量将监督学生并控制他们对材料的理解。实际计算将在奥加诺夫实验室的计算资源(目前有300多个核心)上进行，即使考虑到参加人数众多，对这些教程课程来说也绰绰有余。在为这次研讨会做准备的过程中，将创建一套独特的教学材料，这些材料将在互联网上公开提供。这次研讨会的主要目的是培训新一代计算材料科学家，使他们掌握现代科学中发展最快的领域之一的基本技能。这整个领域，以及将在研讨会上教授的方法，都是基础科学和工业的未来。目前，在这个年轻的科学领域还没有课程或教育项目。这类定期研讨会将有助于确定计算材料发现和晶体结构预测课程的范围、计划和教学材料。教学材料将通过互联网普遍公开提供，因此将有可能将其纳入其他机构教授的课程。将鼓励妇女和少数群体参与。