Paris Meeting

Computational Materials:
Challenges and Future Opportunities

May 31st - June 2nd, 2017

Image by Arin Greenwood


Meeting in Paris

This meeting will bring together the senior principal investigators of computational materials science centers, and of major computational materials projects worldwide ( 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.


Giulia Galli (UChicago & ANL)

Some useful links

  • Computational Materials Science Centers and Projects 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
  • Toyota Research Institute Brings Artificial Intelligence to the Hunt for New Materials
  • The European Materials Modelling Council Roadmap for materials modelling

  • Some recent perspectives

  • Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?, Ricardo A. Mata and Martin A. Suhm (2017)
  • 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
  • Steven Louie, University of California - Berkeley, USA, sglouie at
  • Gabriel Kotliar, Rutgers University, USA, kotliar at
  • Matthias Scheffler, Fritz Haber Institute - Berlin, Germany, scheffler at
  • Claudia Draxl, Humboldt-Universität zu Berlin, Germany, claudia.draxl at
  • Elisa Molinari, University of Modena, Italy, elisa.molinari at
  • Nicola Marzari, EPFL, Switzerland, nicola.marzari at
  • Gerd Ceder, University of California - Berkeley, USA, gceder at‎
  • Kristin Persson, Lawrence Berkeley National Lab., USA, KAPersson at
  • Shinji Tsuneyuki, The University of Tokyo, Japan, stsune at
  • Emilio Artacho, University of Cambridge, UK, ea245 at
  • Lucia Reining, Ecole Polytechnique, France, lucia.reining at
  • Paul Kent, Oak Ridge National Lab, USA, kentpr at
  • Jack Deslippe, Lawrence Berkeley National Lab., USA, jrdeslippe at
  • Ignacio Pagonabarraga, Director of CECAM, EPFL, Switzerland, ipagonabarraga at
  • Sara Bonella, CECAM Deputy Director, EPFL, Switzerland, sara.bonella at
  • Sangkook Choi, Brookhaven National Lab., USA, sangkookchoi at
  • Koji Tsuda, The University of Tokyo, Japan, tsuda at
  • Chris Wolverton, Northwestern University, USA, c-wolverton at
  • Antoine Georges, Ecole Polytechnique, France, antoine.georges at
  • Thomas Schulthess, ETHZ, Switzerland, schulthess at
  • Stefano Curtarolo, Duke University, USA, stefano at
  • Thomas Bligaard, SLAC National Lab., USA, bligaard at
  • Pablo Ordejón, ICN2, Spain, pablo.ordejon at
  • Erich Wimmer, Materials Design, USA, ewimmer at
  • Xavier Gonze, Université catholique de Louvain, Belgium, xavier.gonze at
  • Agenda

    Download the Schedule of the meeting.