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S7: Computational Design of Electronic Materials


EMA 2014


Given the pressing requirements for new high-performance electronic materials to meet important application needs, computational methods are required to understand unusual phenomena and to design new classes of materials. Computationally exploring the properties of novel materials has the potential to mitigate the costs, risks and time involved in the preparation and testing of potentially useful materials, and could yield valuable insights into the fundamental factors underlying materials behavior. Moreover, such computational design efforts form the core of the U. S. Whitehouse Materials Genome Initiative. This symposium will bring together materials scientists and engineers from academia, industry, and national laboratories to discuss the current state-of-the-art (and future outlook) within various types of materials modeling and materials informatics efforts, aimed primarily at electronic materials.


Proposed Session Topics

  • Inorganic, organic and organic-inorganic hybrid electronic materials
  • Point, line and planar (surfaces/interfaces) defects in electronic materials
  • Low-dimensional systems (quantum dots, nanowires, graphene, and related systems)
  • Emerging strategies for searching, designing and discovering new electronic materials
  • High throughput data generation and screening via first principles and other computations
  • Rules/data mining, knowledge discovery and informatics
  • Accelerated property predictions via statistical and machine learning methodologies
  • Modeling at different (and across) scales (first principles, force fields, phase field, etc.)

Session Organizers

  • R. Ramprasad, University of Connecticut, USA
  • Ghanshyam Pilania, Los Alamos National Laboratory, USA
  • Mina Yoon, Oak Ridge National Laboratory, USA
  • Blair Tuttle, Penn State Behrend, USA

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