MAterials Simulations Theory And Numerics Summer School

June 30

  • "Modeling materials using density-functional theory and digital computers: the plane-wave pseudopotential way", Stefano Baroni, Slides
  • "Doing simple calculations with Quantum ESPRESSO", Shobhana Narasimhan, Slides


  • "Hands On: scf, Energy bands, and eqn of state", Madhura Marathe, Tutorial


    • July 1

  • "Pseudopotentials ", Shobhana Narasimhan, Slides
  • "Brillouin zone sampling, Metals and Smearing", Shobhana Narasimhan, Slides
  • "Exchange correlation & hybrid functionals", Stefano de Gironcoli, Slides


  • "Hands On: scf, dos, energy bands for Al, Cu calculations", Madhura Marathe, Tutorial


    • July 2

  • "Forces, stress; Atomic and cell optimizations", Stefano de Gironcoli, Slides
  • "The Importance of Being the Right Shape: Interplay of Geometric and Electronic Structures in Atomic Clusters", Prasenjit Sen, Slides


  • "Hands On: Geometry, cell optimization", Madhura Marathe, Tutorial


    • July 3

  • "Magnetism in DFT: from theory to practice", Cyrille Barreteau, Slides
  • "Electronic Structure of Novel Magnetic Systems: Insights from Spin-Polarized Density Functional Theory", Indra Dasgupta, Slides
  • "Spin polarized electron scattering: A method to probe magnetism at surfaces", P. S. Anilkumar, Slides(yet to upload)


  • "Hands On: Magnetism", Cyrille Barreteau, Tutorial


    • July 4

  • "Corrections to xc functionals for strongly correlated systems: DFT+U", Matteo Cococcioni, Slides
  • "Strongly correlated electrons: LDA+U in practice", Tanusri Saha-Dasgupta, Slides


  • "Hands On: DFT + U", Matteo Cococcioni, Tutorial


    • July 5

  • "Classical MD, Ab-initio MD, CPMD" and "Thermodynamic of clusters using multiple histogram method", Dilip G. Kanhere, Slides


  • "Hands On: CPMD", Vardharajan Srinivasan, Tutorial


    • July 7

  • "TDDFT: Basics + Lancoz + Davidson", Ralph Gebauer, Slides
  • "Optical absorption spectra of chromophores in solution: the role of the solvent", Ralph Gebauer, Slides
  • "Electron correlation in excited states: Challenges to the electronic structure theorie", Sourav Pal, Slides


  • "Hands On: TDDFT", Ralph Gebauer, Tutorial


    • July 8

  • "The GW approximation", Manish Jain, Slides
  • "Defects in materials", Manish Jain, Slides
  • "Introduction to GW in QE: the GWW code", Margherita Marsili, Slides


  • "Hands On: GW", Margherita Marsili, Tutorial




    • July 9

  • "First-principles Determination of Phonons and Related Properties", Umesh V Waghmare, Slides
  • "Phonons and Related Phenomena in Materials", Umesh V Waghmare, Slides


  • "Hands On: Phonons", Sharmila Shirodkar, Tutorial



    • July 10

  • "Theory of Berry phases for Bloch states: Polarization and more", David Vanderbilt, Slides
  • "Ferroaxial Multiferroics: A novel combination of Magnetic and Polar Order", Sunil Nair, Slides
  • "Topological insulators and the quantum anomalous Hall state", David Vanderbilt, Slides


  • "Hands On: Berry phases", Sharmila Shirodkar, Tutorial


    • July 11

  • "Vibrational Spectroscopy via Computer Simulations: Raman, Infra-Red and Related Methods", Ari Seitsonen, Slides
  • "Applications of Raman in MOFs, Multiferroics and Proteins", Chandrabhas Narayan, Slides


  • "Hands On: IR and Raman ", Sharmila Shirodkar, Tutorial




    • July 12

  • "Use of QE in HPC: trend in technology for HPC, basics of parallelism and performance features", Ivan Girotto, Slides
  • "Use of GPU based HPC in Material Simulations", Ananda Bhattacharjee, Slides
  • "Use of QE in HPC: overview of implementation and usage of the QE-GPU", Ivan Girotto, Slides


  • "Use of QE in HPC: overview of implementation and usage of the QE-GPU", Ivan Girotto, Tutorial