学 术 讲 座
题 目 : Advances in interatomic potentials for materials
讲 座 人 : Gabor Csanyi
英国剑桥大学教授，
彭布罗克工程学院研究员兼研究主任
时 间 : 2019年9月4日（周三）上午8：30
地 点 : 化学报告厅
报告人简介：
Gabor Csanyi
Professor of Molecular Modelling Engineering Laboratory University of Cambridge
, United Kingdom
Fellow and Director of Studies in Engineering Pembroke College
, United Kingdom
Education
1995-2001: PhD in computational physics, Massachusetts Institute of Technology, Cambridge, MA, USA 1991-1994: BA (MA in 1997) University of Cambridge, St. John’s College, Cambridge, UK
Employment
2016- : Professor of Molecular Modelling, Department of Engineering, University of Cambridge 2013-2016: Reader in Engineering, Department of Engineering, University of Cambridge
2010-2013: University Senior Lecturer, Department of Engineering, University of Cambridge 2007-2010: University Lecturer, Department of Engineering, University of Cambridge
2001-2007: Research Associate in the Cavendish Laboratory, University of Cambridge
Prizes and awards
2018: A.W. Scheer Visiting Professor at Technical University of Munich
2010: F. W. Bessel Award of the Alexander von Humboldt foundation
2007: Leverhulme Early Career Fellowship (not taken up due to starting lectureship) 1992,1993: College Prize, Baylis Scholarship (St. John’s College)
1991: British Physics Olympiad Silver Medal
Publications: 94 (August 2019)
Citations: 6988, H-index: 38 (Google Scholar, 5 August 2019)
报告摘要：
Modelling the atomic scale properties of materials is one of the success stories of materials modelling over the past four decades. Increasingly complex functional forms, from pair potentials to embedded atom models and bond order potentials, allowed the quantitative description of different crystal structures, point and line defects, surfaces, shedding light on many elementary processes governing failure, phase stability, etc. Interestingly, the accuracy with which these models describe the potential energy surface corresponding to the electronic ground state has not changed over the decades and is rather limited. The success is thus largely empirical in nature - and follows from the sophistication of the modeller and the judicious compromises made in order to solve specific problems. The parallel developments in electronic structure theory on the other hand provided exquisite quantitative agreement with experiments e.g. for thermomechanical properties, phase stability, and defect energetics. I will report on recent work of a growing community, who have managed to bring these two worlds together, and construct extremely accurate functional representations of the interatomic potential. These developments rely on a very large amount of highly accurate electronic structure data, on non-parametric function fitting, and on sophisticated representation theory that brings with it guarantees of completeness and convergence.
