报告题目：In silico explorations of complex chemical composition spaces

报告人：Andreas Hermann，爱丁堡大学

报告时间：2022年07月27日下午18:00

Zoom会议：950 680 6742  密码：2022

报告摘要

　　Atomistic simulations of materials provide valuable information in various research areas, including materials science, physics, chemistry, and biology. Developments in recent years have elevated the field to a new era. High-throughput calculations such as crystal structure prediction and database mining, mostly in conjunction with electronic structure calculations, have turned atomistic simulations into a reliably predictive science, uncovering new classes of materials with desirable properties and exploring chemical spaces that are hard to access, for example at extreme conditions. Thereby, calculations allow targeted synthesis and characterization efforts, and deepen understanding about chemical and physical relations across diverse environments.

　　In this talk, I will illustrate the impact of these developments with a particular focus on planetary matter at extreme pressure and temperature conditions. There, where chemical intuition and experimental capabilities are at their limits, calculations provide unique insights into matter’s exciting new properties. I will focus on our recent work on materials’ properties deep inside planetary bodies.

报告人简介

　　Andreas Hermann is an Associate Professor at the University of Edinburgh. His main interests are in parameter-free atomistic calculations of materials and their properties, often with a focus on phase transitions and the emergence of new chemistry and physics under extreme pressure and temperature conditions. Following undergraduate education in physics and mathematics, Dr Hermann obtained his PhD from Massey University in 2009, in the group of Peter Schwerdtfeger. He completed postdoctoral appointments at Auckland University and Cornell University, where he began work on high-pressure phenomena in the research groups of Neil Ashcroft and Roald Hoffmann. In 2013 Dr Hermann joined the University of Edinburgh’s Centre for Science at Extreme Conditions. From next month he will hold the Personal Chair in Computational Physics at the University of Edinburgh.

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计算方法与软件国际中心