5月17日 剑桥大学Chris Pickard和爱丁堡大学Andreas Hermann学术报告

2022年5月17日(周二)，19:00 - 21:00；ZOOM ID: 844 1987 3741, PASSWD: r9cnTLZ4

报告题目: Mapping the complex chemistry of dense matter 

报告人: Prof Chris J. Pickard, University of Cambridge

时间地点： 2022年5月17日(周二)，19:00 - 20:00，

      ZOOM ID: 844 1987 3741, PASSWD: r9cnTLZ4

报告内容简介： 

            First principles methods for the prediction of structures and chemistry at high pressures have delivered a powerful tool for the computational exploration of dense matter. While early studies focused on the exotic properties of relatively simple systems, typically the elements and binary compounds, much of the matter in the Universe is likely to be found in more complex mixtures. At the same time, the promise of discovering materials with extreme properties relies on the ability of screen a wide variety of compounds. I will reflect on why ab initio random structure searching (AIRSS) is particularly suited to these challenges, and the importance of visualising the vast datasets we are now generating.

报告人简介：Professor Pickard’s research helps the modern scientist “see” and discover the universe at the atomic scale through Quantum Mechanics – from the centres of giant exoplanets, to pharmaceutical compounds, new battery materials and high temperature superconductors. He is the inaugural Sir Alan Cottrell Professor of Materials Science in the Department of Materials Science and Metallurgy, University of Cambridge. Previously he was Professor of Physics, University College London, and Reader in Physics, University of St Andrews. He has held EPSRC Advanced and Leadership Research Fellowships, and a Royal Society Wolfson Research Merit Award. He is a lead developer of the widely used CASTEP computer code, and introduced both the GIPAW approach to the prediction of magnetic resonance parameters and Ab Initio Random Structure Searching (AIRSS). CASTEP has provided a significant source of licencing income for Cambridge Enterprise for over 20 years, while his AIRSS software is freely available through an open source license. In 2015 he won the Rayleigh Medal and Prize of the Institute of Physics, awarded for distinguished research in theoretical, mathematical or computational physics.

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报告题目: In silico explorations of matter at extreme conditions: high-throughput and machine-learning calculations for materials and planetary science

报告人: Andreas Hermann, University of Edinburgh

时间地点： 2022年5月17日(周二)，20:00 - 21:00，

ZOOM ID: 844 1987 3741, PASSWD: r9cnTLZ4

报告内容简介： 

          Atomistic simulations of materials provide valuable information for broad research areas, including materials science, physics, chemistry, and biology. Two developments in recent years have elevated the field to a new era. Firstly, 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 allowing targeted synthesis and characterization efforts. Secondly, machine learning techniques have sped up the simulations by orders of magnitude, by providing accurate yet computationally affordable interatomic potentials. In this talk, I will illustrate the use of these developments with a particular focus on 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. Amongst these, I will draw on our recent work on new collective states of matter in the elements, high-temperature polyhydride superconductors, and materials’ properties deep inside rocky and icy planetary bodies.

报告人简介：Andreas Hermann is a Reader (Associate Professor) in Computational Physics 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 in Germany, Dr Hermann obtained his PhD from Massey University (NZ) in 2009, establishing highly accurate calculations on water and ice. He completed postdoctoral appointments at Auckland University and Cornell University, where he began work on high-pressure physics and chemistry in the research groups of Neil Ashcroft and Roald Hoffmann. Dr Hermann joined the University of Edinburgh as Lecturer in 2013, and was promoted to his current position in 2017.