D1. Computational Discovery of Advanced Materials

This symposium focuses upon theoretical and computational progress toward discovery and in silico characterization of advanced material structure and properties. The technological and scientific drivers include high-throughput materials screening (e.g. materials genome) as well as prediction and analysis for experimentally difficult-to-access conditions. Major advances in computation of structural, electronic, magnetic, optical, and superconducting properties of materials will be covered. Underlying advances in theory and algorithms will be integral components of presentations by leading innovators. Physical systems range nano-clusters to solids in extreme thermodynamic states. Example materials categories include two-dimensional systems, transport in molecular-scale junctions, structure and response in highly confined crystals, strongly correlated materials, insulator-metal transitions, molecular magnets and multi-ferroic assemblies, etc. Emphasis is on first-principles methods, well-controlled approximations, and the looming exa-scale computing environment. Cross-connection with relevant innovations in quantum chemistry and machine learning techniques will be made. Efficient code implementation, especially in novel architectures, also will be covered where relevant.


Symposium Topics:

  • Recent advances in electronic structure theory
  • Electronic and thermal transport in nanoscale systems
  • Materials for clean energy and the environment
  • Materials for catalysis
  • Strongly correlated materials
  • Matter under extreme conditions

Invited Speakers:

John Perdew (Temple University, USA), Adrienn Ruzsinszky (Temple University, USA), Richard Hennig (University of Florida, USA), Jin Zhao (University of Science and Technology of China, China), Andreas Köster (CINVESTAV, Mexico), Francisco Muñoz (Universidad de Chile, Chile), Timo Thonhauser (Wake Forest University, USA), José Luis Gázquez (Universidad Autónoma Metropolitana- Iztapalapa, Mexico), James Chelikowsky (The University of Texas at Austin, USA), Renata Wentzcovitch (Columbia University, USA), Álvaro Vázquez-Mayagoitia (Argonne National Laboratory, USA), Harald Oberhofer (Technical University of Munich, Germany), Oliver Hofmann (Graz University of Technology, Austria), Jacqueline Cole (University of Cambridge, UK), Viktor Staroverov (University of Western Ontario, Canada), Guy Makov (Ben Gurion University, Israel), Jeil Jung (Seoul University, Korea), Eunji Sim (Yonsei University, Korea), Linn Leppert (University of Bayreuth, Germany), Yosuke Kanai (University of North Carolina Chapel Hill, USA)

Check back for more confirmed invited speakers!