报告题目：Rapid virtual screening of crystal chemical space
报告人：Professor Aron Walsh（Imperial College London）
报告时间：2022年9月15日 16:00-18:00
腾讯会议：133-016-527
摘要：The design and discovery of functional materials, tailored for the conversion and storage of energy, can be accelerated using computer simulations. The toolkit for materials modelling is becoming increasingly powerful with an established protocol for known systems. The next challenge is to efficiently explore the vast space of unknown compounds, and to identify materials with the properties required for the next-generation of technologies. This task is being supported by rapid developments in both hardware (classical supercomputers and the first commercial quantum computers) and software (new algorithms and statistical approaches). Transfer of knowledge from the artificial intelligence community has the potential to supercharge chemical discovery by accessing a large phase space of potential compounds that is inaccessible by traditional high-throughput workflows. While providing a snapshot of the status and future direction in this field, I will illustrate developments from our recent progress in solar energy technologies. Current bottlenecks, including the absence of comprehensive structure-property databases and robust screening metrics, will be discussed.
简介：Aron Walsh began his career at Trinity College Dublin (Ireland) where he specialised in the computer simulation of solids. Following a postdoctoral stay at the National Renewable Energy Laboratory (USA), he held a Royal Society University Research Fellowship at the University of Bath (UK), and then joined Imperial College London as the Chair of Materials Design. He was awarded the EU-40 Prize for his work on the theory of solar energy materials and the Corday-Morgan Prize for his contributions to computational chemistry. Aron features in the Highly Cited Researchers list and is Associate Editor for Journal of the American Chemical Society covering energy materials and machine learning.
