Workshop2014

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Complete information about this workshop can be found at http://www.bnl.gov/theorycomp2014/.

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)