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Complete information about this workshop can be found at

Group Photo (higher resolution)

The workshop features the following scientific talks and tutorials. Please use appropriate links for accompanying materials.

Monday, November 3, 2014

  • Welcome and Overview, Mark Hybertsen, BNL (.pdf)
  • Energy Materials Challenge, Cynthia Friend, Harvard University (.pdf)
  • Introduction to Pseudopotentials and Electronic Structure, Phil Allen, Stony Brook University (.pdf)
  • Introduction to Density Functional Theory, Deyu Lu, BNL (.pdf)
  • Tutorial 1: Intro to Vasp Calculations for Solids, Martijn Marsman, U.Wien (.pdf)
    • additional note on k-point sampling (.pdf)
  • Tutorial 2: Intro to Vasp Calculations for Surfaces, Martijn Marsman, U. Wien (.pdf)

Tuesday, November 4, 2014

  • Theory-Experiment Interface in Catalysis, Jose Rodriguez, BNL (.pdf)
  • Emerging In-Situ Experimental Capabilities in Surface Science at the CFN, Anibal Boscoboinik, BNL (.pdf)
  • DFT for Heterogeneous Catalysis, Ping Liu, BNL (.pdf)
  • Modeling Reaction Pathways, Dion Vlachos, Univ. Delaware (.pdf)
  • Tutorial 3: Vasp Calculations for Reaction Pathways, Wei An (.pdf)
  • Tutorial 4: Tools for Kinetic Modeling, Alexander Mironenko, Univ. Delaware (.pdf)

Wednesday, November 5, 2014

  • Analysis of Core Level Spectra, Mark Hybertsen, BNL (.pdf)
  • Probing Catalyst-Support Interactions with Experiment and Theory, Michael White, BNL & Stony Brook Univ. (.pdf)
  • Catalyst Design with DFT, Jingguang Chen, Columbia & BNL (.pdf)
  • VASP: DFT and Beyond, Martijn Marsman, U. Wien (.pdf)
    • Additional lecture note for reference: DFT, plane waves, and the PAW method (.pdf)
  • Tutorial 5: Vasp Calculations for Electronic Properties and Probes of Core Levels, Mark Hybertsen, BNL (.pdf)

Thursday, November 6, 2014

  • Materials for photocatalysis, Peter Khalifah, BNL & SBU
  • Liquid Cells for Transmission Electron Microscopy, Eric Stach, BNL (.pdf)
  • TiO2-Water Interface Properties, Annabella Selloni, Princeton (.pdf)
  • Photocatalytic Water Oxidation at the GaN-Water Interface, James Muckerman, BNL
  • Tutorial 6: Vasp Calculations for Ab Initio Molecular Dynamics, Deyu Lu, BNL (.pdf)
  • Tutorial 7: Vasp Calculations With Model Solvation, Neerav Kharche, BNL (.pdf)

Friday, November 7, 2014

  • Materials discovery for catalysis, Thomas Bligaard, SLAC (.pdf)
  • Evolutionary Algorithms for Structure Discovery, Qiang Zhu, Stony Brook Univ. (.pdf)
  • Tutorial 8: Introduction to USPEX, Maksim Rakitin, SBU (.pdf)