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MSE Distinguished Lecture Series – Prof. Hong Guo: “Computational Materials Discovery by RESCU”
November 1, 2019 @ 12:00 pm - 1:00 pm
Speaker: Hong Guo
Affiliation: Professor, Centre for the Physics of Materials & Department of Physics, McGill University, Montreal
Date and time: Friday, November 1, 2019, 12 – 1 PM
Location: Galbraith Building, 35 St George St, Room 221
Abstract: A major bottleneck for material physics is the lack of a first principles method that can accurately and efficiently predict properties of materials comprising thousands or more atoms. Solving large systems by first principle is necessary when dealing with structures involving interfaces, impurities, grain boundaries, dislocations, domains, solvents etc. Well-known methods of Kohn–Sham density functional theory (KS-DFT) can solve problems at a few hundred atoms level using modest computers. Here I shall present our effort in developing a general-purpose KS-DFT solver called RESCU (stand for real space electronic structure calculator). RESCU can easily compute electronic structure for systems comprising many thousands and/or more atoms on small computer cluster, for metals, semiconductors, insulators, liquids, moire patterns in 2D heterojunction materials, dilute doped III-nitrides etc. RESCU achieves extremely high efficiency without compromising accuracy. I shall briefly discuss the innovations behind the efficiency gain and apply RESCU for property discovery of materials using several examples of 2D materials and artificial photosynthesis – the associated materials science could not be advanced without the computational breakthrough of RESCU.
Acknowledgements: I thank Dr. Vincent Michaud-Rioux who is the main developer of RESCU and Prof. Lei Zhang who participated earlier work in this effort; Dr. Ying-Chin Chen for HSE06 and GW, Dr. Saeed Bohloul for DFPT, and Dr. Xiaobin Chen for the phonon package. Many other researchers generously helped us to improve RESCU. Funding from NSERC of Canada and the Climate Change and Emissions Management Corporation are gratefully acknowledged.
Bio: Hong Guo obtained B.Sc. in Physics at the Sichuan Normal University in China. He went to University of Pittsburgh in 1981 as a graduate student where he obtained M.Sc. in experimental atomic physics in 1983, M.Sc. in software engineering in 1987, and Ph.D. in theoretical condensed matter physics in 1987. He joined the Physics Department, McGill University in 1989. He is currently Distinguished James McGill Professor of Physics. His research is in fields of computational materials science, electronic device physics, mathematical and computational methods. He was elected to Fellow of the American Physical Society in 2004, and Fellow of the Royal Society of Canada (Academy of Sciences) in 2007. He is a recipient of the Killam Research Fellowship Award from the Canadian Council for the Arts, the Brockhouse Medal for Excellence in Experimental or Theoretical Condensed Matter Physics from the Canadian Association of Physicists (CAP), and the CAP-CRM Prize in Theoretical and Mathematical Physics from Canadian Association of Physicists.