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Big Data of Materials Science from First Principles -- Critical Next Steps

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报告题目   Big Data of Materials Science from First Principles -- Critical Next Steps
报告人   Prof. Matthias Scheffler
报告人单位   Fritz-Haber-Institut der Max-Planck-Gesellschaft，Berlin, Germany
报告时间   2014-06-24
报告地点   中国科学技术大学环境资源楼报告厅
主办单位   合肥微尺度物质科学国家实验室、中国科学技术大学化学与材料科学学院
报告介绍
报告摘要：
Using first-principles electronic-structure codes, a huge number of materials are being studied since some years. The amount of already created data is immense. Thus, the field is facing the challenges of “Big Data”, which are often characterized in terms of the “four V”: Volume (amount of information), Variety (heterogeneity of the form and meaning of the data), Veracity (uncertainty of the data quality), and Velocity at which data may change or new data arrive.
Obviously, the computed data may be used as is: query and read out what was stored. If we stay at this level, the corresponding high-throughput studies may be classified as “the end of science”. Thus, for achieving deeper and novel scientific insight, the four V should be complemented by an “A”, the Big-Data Analysis. On this branch, big data studies will identify correlations between putative causes and the properties of interest. However, the science starts where the correlations reflect causal inference.
From the above-mentioned issues, the 4V & A, and for first-principles computational materials science and engineering, the two key challenges concern big-data veracity and analysis. These are at the focus of this talk.

报告人简介：
　　Matthias Scheffler obtained his PhD at the Technische Universität Berlin in 1978. In the following years, he worked as a staff scientist at the Physikalisch-Technische-Bundesanstalt in Braunschweig. In 1988, he accepted a position as director at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin where he founded the Theory Department which he has been heading since. He is also honorary professor at the Technische Universität Berlin and the Freie Universität Berlin and, since 2004, he is distinguished visiting professor for Computational Material Science and Engineering at the University of California, Santa Barbara. His research focuses on understanding fundamental aspects of physical and chemical properties of surfaces, interfaces, clusters, nanostructures, and bulk systems by ab initio electronic-structure theory as well as the development of theoretical methods for calculating total energies and theoretical spectroscopy. Present activities include catalytic reactions at surfaces, thermal conductivity, thermoelectric materials, inorganic/organic hybrid materials, and biophysics. He has published more than 520 peer reviewed papers, including 116 in Physical Review Letters, and has over 33000 citations (with an H index of 90).

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