WORKSHOP WFS |

Schedule

Wavefunction methods for solid state matter

Schedule

  • Day 0 (Monday – 24.03)
    • 16.00-18.00 Registration, helpdesk for software installation
    • 18.00- Welcome dinner
  • Day 1 (Tuesday – 25.03)
    • 9.00 – Opening
    • 9.15 – 10.15  Introduction to electronic structure (theory and experiment) (JJ) [Lecture]
    • 10.15-10.45 Coffee
    • 10.45 -12.00 Basic crystallography: space groups, coordinates, cif format (JJ&MK) [1/2 Lecture + 1/2 Exercises]
    • 12.00-13.30 Lunch
    • 13.30 – 15.00 Overview of modern quantum chemistry (VV) [Lecture]
    • 15.00 – 15.30 Coffee
    • 15.30 -17.30 Introduction to Hartree-Fock and Density Functional Theory (KF&VV) [1/2 Lecture + 1/2 Exercises]
    • 17.30 – 19.30 – poster session with snacks
  • Day 2 (Wednesday – 26.03)
    • 9.00-10.30 Advanced symmetry (JJ) [1/2 Lecture + 1/2 Exercises]
    • 10.30-11.00 Coffee
    • 11.00-12.00 Basis sets (VV) [1/2 Lecture + 1/2 Exercises]
    • 12.00-13.30 Lunch
    • 13.30-15.00 Introduction to band structure theory for chemists (KF) [1/2 Lecture + 1/2 Exercise]
    • 15.00-15.30 Coffee
    • 15.30-17.00 Periodic boundary conditions versus cluster approaches (KF&VV) [1/2 Lecture + 1/2 Exercises ]
    • 17.00 Excursion
  • Day 3 (Thursday – 27.03)
    • 9.00-10.30   Periodic HF/DFT with periodic boundary conditions (MK&VV) [Lecture]
    • 10.30-11.00 Coffee
    • 11.00-12.00 Periodic HF/DFT with Quantum Espresso (MK) [Exercises]
    • 12.00-13.30 Lunch
    • 13.30-15.00 Electron Correlation. (VV) [Lecture]
    • 15.00-15.30 Coffee
    • 15.30-18.00 Multiconfigurational theory (VV) [1/2 Lecture + 1/2 Exercises]
    • 18.00  – Conference dinner
  • Day 4 (Friday – 28.03)
    • 9.00-10.30. Cluster Embedding (MK&VV) [1/2 Lecture + 1/2 Exercises]
    • 10.30-11.00 Coffee
    • 11.00-12.00  Relativity. Lanthanides [MK&JJ] [1/3 Lecture +2/3 Exercises]
    • 12.00-13.30  Lunch
    • 13.30-15.00 Electronic spectra  I [JJ] [1/2 Lecture +1/2 Exercises]
    • 15.00-15.30 Coffee
    • 15 30-17.30 Electronic spectra  II JJ] [1/2 Lecture +1/2 Exercises]

Notes

  • During the workshop we will use some computational software, which does not require any installation. However, some graphical tools works much better if you have them on your laptop. During the first evening it will be possible to get some help from the teachers with installation, but we recommend you to install by yourself the necessary   software prior the workshop.
    1. VESTA You need this code for visualization during the second day of the workshop. Follow the download instructions https://jp-minerals.org/vesta/en/download.html To verify the installation – download https://jp-minerals.org/vesta/archives/VESTA-Examples.zip Find any file with extension .cif and open it with vesta.
    2. LUSCUS/GV You need this code for visualization during the third day of the workshop. LUSCUS is a more user friendly version of GV, but it requires more libraries for the installation. You need to install only one of these codes. To get the code, download it from: https://www.molcas.org/GV/ https://sourceforge.net/projects/luscus/ Note for MacOS users: unless you use ‘port’ package manager, don’t try to install LUSCUS, it is not compatible with Homebrew. To verify GV/LUSCUS installation – download www.molcas.org/GV/TEST/2water.lus and open it with gv or luscus. If all means to install GV/LUSCUS – fail, please, try to install any code for visualization of Gaussian Cube files.