Paris Meeting

Computational Materials:
Challenges and Future Opportunities

May 31st - June 2nd, 2017

Image by Arin Greenwood

About

Meeting in Paris

This meeting will bring together the senior principal investigators of computational materials science centers, and of major computational materials efforts worldwide (http://miccom-center.org/centers.html). The goal is to convene and discuss the respective strategic views of these efforts (several of which have been newly established), in order to seek possible collaborations, e.g. by developing complementary capabilities and to brainstorm about future opportunities in this growing area of interdisciplinary science.

Talks of participants representing each effort and project will be given during the first two days of the meeting, highlighting the main goals, with ample time for discussions and brainstorming. The third day will be dedicated to the preparation of a short document, summarizing the future challenges and directions of the field.

Organizer


Giulia Galli (UChicago & ANL)

Some useful links


  • Computational Materials Science Centers and Efforts around the world
  • SIAM report on Computational Science and Engineering
  • Materials Genome Initiative
  • National Strategic Computing Initiative
  • New Elements of US Exascale Program
  • Materials Data Facility
  • Center for Computational Quantum Physics
  • Materials Modelling - Connecting communities: science to engineering, academia to industry

  • Some recent perspectives

  • 2017 Big Data Trend
  • Materials modelling: The frontiers and the challenges, N. Marzari (2016)
  • Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science, A. Agrawal, and A. Choudhary (2016)
  • Interactive material property databases through aggregation of literature data, R. Seshadri, and T. D. Sparks (2016)
  • Data infrastructure for high throughput materials discovery, E. A. Pfeif, and K. Kroenlein (2016)
  • Codesign for materials science: An optimal learning approach , T. Lookman, F. J. Alexander, and A. R. Bishop (2016)
  • Reproducibility in density functional theory calculations of solids, K. Lejaeghere, et al. (2016)
  • AiiDA: Automated interactive infrastructure and Database for computational science, G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky (2016)
  • A general-purpose machine learning framework for predicting properties of inorganic materials, L. Ward, A. Agrawal, A. Choudhary, and C. Wolverton (2016)
  • The materials genome initiative: Data sharing and the impact of collaborative ab initio databases, A. Jain, K. A. Persson, and G. Ceder (2016)
  • A bridge for accelerating materials by design, B. G. Sumpter, R. K. Vasudevan, T. Potok, and S. V. Kalinin (2015)
  • Design and discovery of materials guided by theory and computation, L.-Q. Chen, L.-D. Chen, S. V. Kalinin, G. Klimeck, S. K. Kumar, J. Neugebauer, and I. Terasaki (2015)
  • The high-throughput highway to computational materials design, S. Curtarolo, G. L. W. Hart, M. B. Nardelli, N. Mingo, S. Sanvito, and O. Levy (2013)
  • The Materials Project: A materials genome approach to accelerating materials innovation, A. Jain, S. Ping Ong, G. Hautier, W. Chen, W. Davidson Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson (2013)
  • Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art, R. Potyrailo, K. Rajan, K. Stoewe, I. Takeuchi, B. Chisholm, and H. Lam (2011)
  • High-throughput electronic band structure calculations: Challenges and tools, W. Setyawan, S. Curtarolo (2010)
  • List of Participants

  • Giulia Galli, University of Chicago & Argonne National Lab., USA, gagalli at uchicago.edu
  • Juan de Pablo, University of Chicago, USA, depablo at uchicago.edu
  • Steven Louie, University of California - Berkeley, USA, sglouie at berkeley.edu
  • Priya Vashishta, University of Southern California, USA, priyav at usc.edu
  • Gabriel Kotliar, Rutgers University, USA, kotliar at physics.rutgers.edu
  • Matthias Scheffler, Fritz Haber Institute - Berlin, Germany, scheffler at fhi-berlin.mpg.de
  • Claudia Draxl, Humboldt-Universität zu Berlin, Germany, claudia.draxl at physik.hu-berlin.de
  • Elisa Molinari, University of Modena, Italy, elisa.molinari at unimore.it
  • Nicola Marzari, EPFL, Switzerland, nicola.marzari at epfl.ch
  • Gerd Ceder, University of California - Berkeley, USA, gceder at berkeley.edu‎
  • Kristin Persson, Lawrence Berkeley National Lab., USA, KAPersson at lbl.gov
  • Kiyo Terakura, The University of Tokyo, Japan, kiyotera at jaist.ac.jp
  • Emilio Artacho, University of Cambridge, UK, ea245 at cam.ac.uk
  • Lucia Reining, Ecole Polytechnique, France, lucia.reining at polytechnique.fr
  • Paul Kent, Oak Ridge National Lab, USA, kentpr at ornl.gov
  • Jack Deslippe, Lawrence Berkeley National Lab., USA, jrdeslippe at lbl.gov
  • Ignacio Pagonabarraga, Director of CECAM, EPFL, Switzerland, ipagonabarraga at ub.edu
  • Sara Bonella, CECAM Deputy Director, EPFL, Switzerland, sara.bonella at epfl.ch
  • Rajiv Kalia, University of Southern California, USA, rkalia at usc.edu
  • Sangkook Choi, Brookhaven National Lab., USA, sangkookchoi at gmail.com
  • Koji Tsuda, The University of Tokyo, Japan, tsuda at k.u-tokyo.ac.jp
  • Stefano Curtarolo, Duke University, USA, stefano at duke.edu‎
  • Chris Wolverton, Northwestern University, USA, c-wolverton at northwestern.edu