#18. Multiscale Materials Modeling using Ab-initio Accuracy Methods


  • Tim Kaxiras, Harvard University, USA
  • Ruth Pachter, Air Force Research Laboratory, USA
  • Vikram Gavini, University of Michigan, USA ([email protected])
  • Markus Stricker, Ruhr-Universität Bochum, Germany
  • Felix Musil, Freie Universität Berlin, Germany
  • Francesco Maresca, University of Groningen, Netherlands


Ab-initio methods, especially those using density functional theory, have provided many useful insights into bulk properties of a wide range materials. However, a large class of problems—which include extended defects in materials, incommensurate 2D materials, emergent quantum phenomena, multiple principal component alloys—need new approaches for conducting large-scale electronic
structure calculations or systematic and efficient methods that can accurately upscale the quantum interactions.

This symposium aims to bring together researchers from Physics, Applied Mathematics, Materials Science, Engineering Mechanics and Scientific Computing to discuss the forefront of methodological developments, mathematical analysis and numerical implementations of ab-initio accuracy methods as well as their current practical application in quantitative predictive materials modeling.

Topics of interest, include, but are not limited to:
• Hierarchical formulations of materials behavior informed by ab-initio calculations
• Recent numerical advances in large-scale electronic structure calculations, including DFT, TDDFT and many-body quantum methods
• Advances in the broad field of machine learned potentials (SOAP, GAP, Neural Network Potentials, etc.) that can provide ab-initio accuracy
• Mathematical analysis of electronic-structure of defects
• Consistent mathematical formulations and numerical methods for spatial and temporal coarsegraining of ab-initio calculations
• Machine-learning approaches to improve approximations in electronic structure theory, and accelerate electronic structure calculations
• Electronic structure calculations elucidating mechanical, electronic and optical properties of materials
• Applications to materials discovery and development, e.g. predictive computational metallurgy

Confirmed Keynote Speakers

• Giulia Galli (University of Chicago, United States)
• Krishna Garikipati (University of Michigan, United States)
• James Kermode (University of Warwick, United Kingdom)
• Daniel Massatt (University of Chicago, United States)
• Francois Willaime (Université Paris-Saclay, CEA, France)
• Nikolai Zarkevich (NASA, United States)