Tutorial @ XBMSP 2019/07/15-19

• Tutorials on simulation of quantum lattice models by using quantum Monte Carlo, diagonalization, etc
• Hands-on session with MateriApps LIVE!

Preparation for hands-on

Since MateriApps LIVE! image file is rather big (c.a. 2.4GB), we strongly recommend the participants to download it at your own workplace before leaving for the conference.

1. Download the following files to your laptop PC
   • VirtualBox Installer from https://www.virtualbox.org/wiki/Downloads
   • MateriApps LIVE! image MateriAppsLive-2.3-amd64.ova (c.a. 2.4GB) from https://sourceforge.net/projects/materiappslive/files/Release-2.3/
   • README-en.html from https://github.com/cmsi/MateriAppsLive/wiki/MateriAppsLive-ova-en
   • How to setup MateriApps LIVE!
     • Slide share: https://www.slideshare.net/cms_initiative/clipboards/how-to-setup-materiapps-live
     • PDF: https://github.com/cmsi/malive-tutorial/raw/master/setup/setup-en.pdf
   • VirtualBox configuration script
     • for Windows https://sourceforge.net/projects/materiappslive/files/Debian/scripts/vbconfig.bat
     • for macOS and Linux https://sourceforge.net/projects/materiappslive/files/Debian/scripts/vbconfig.command
2. Install VirtulBox to your laptop PC
3. Do not forget to bring your laptop PC to the tutorial!

Agenda

• First day (July 16)
  • MateriApps & MateriApps LIVE! (PDF: https://www.slideshare.net/cms_initiative/how-to-setup-materiapps-live-154816374)
  • First simulation using MateriApps LIVE! (PDF: https://github.com/cmsi/alps-tutorial/releases/download/20190716/03_tutorial1.pdf)
• Second day (July 17)
  • ALPS Tutorial and Hands-on
    • overview of ALPS (PDF: https://github.com/cmsi/alps-tutorial/releases/download/20190716/01_overview.pdf)
    • ALPS tutorial (PDF: https://github.com/cmsi/alps-tutorial/releases/download/20190716/06_tutorial2.pdf)
• Third day (July 18)

  • Short tutorials on simulations using MateriApps LIVE!

    We will pick up a few from the following short tutorials on MateriApps web site and run simulations on MateriApps LIVE!

    Please let us know which apps you would like to hear tutorials from the google form https://forms.gle/nnYKBPJuDuf5TFS47

  • First-principles calculation

    • Quantum ESPRESSO - Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis
      • GaAs band structure
      • Phonon band of Si
    • OpenMX - First-principles software based on the pseudo-atomic localized basis functions
      • Electric structure of methane CH4
    • xTAPP - First-principles plane-wave pseudo-potential code
      • Silicon band diagram

  • Molecular dynamics

    • LAMMPS - General-purpose open-source application for classical molecular dynamics simulation
      • Melting of Lennard-Jones solid

  • Lattice models

    • ALPS - Numerical simulation library for strongly correlated systems
      • Heisenberg model by DMRG
      • Heisenberg model by QMC
    • DSQSS - QMC for solving quantum many body problems in a discrete set
      • Static and dynamical susceptibilities of the one-dimensional Heisenberg model
    • HΦ - Exact diagonalization package for a wide range of quantum lattice models
      • Ground state of Hubbard model
      • Excitation spectrum calculation

  • Data science and machine learning

    • scikit-learn - Open-source library for data mining and data analysis
      • Regression, clustering, classification, dimension reduction, exhaustive search, image reconstruction, structure search, Bayesian optimization, Bayesian regression
    • COMBO - Open source python library for machine learning techniques
      • Bayesian optimization

References

• MateriApps - A portal site of materials science simulations - https://ma.issp.u-tokyo.ac.jp
• MateriApps LIVE! - https://cmsi.github.io/MateriAppsLive/