Preliminary Schedule

• Day 1 (Monday – 23.03)
  • 08.45-09.45  Registration and Cofee
  • 09.45-10.00 Opening 
  • 10.00-11.00  Introduction to electronic structure (theory and experiment) (JJ)
  • 11.00-12.00 Basic crystallography: space groups, Wyckoff positions, cif format (MK)
  • 12.00-13.30 Lunch
  • 13.30-14.30 Overview of modern quantum chemistry (VV)
  • 14.30-15.00  How to launch tasks – Overview of exercise system (VV) 
  • 15.00-15.30 Coffee
  • 15.30 -16.30 Introduction to Hartree-Fock and Density Functional Theory (KF) 
  • 16.30 -18.00 Introduction to Hartree-Fock and Density Functional Theory – Exercises (KF/VV)
  • 18.00-19.00 Help Desk for software installation
• Day 2 (Tuesday – 24.03)
  • 09.00-10.30 Introduction to band structure theory for chemists (KF) 
  • 10.30-11.00 Coffee
  • 11.00 -12.00 Basic crystallography – guided exercises (JJ&MK)
  • 12.00-13.30 Lunch
  • 13.30-15.00 Basis sets – Lecture+Exercises (VV)
  • 15.00-15.30 Coffee
  • 15.30-17.30 Periodic boundary conditions versus cluster approaches (KF&VV) (1/2 Lecture + 1/2 Exercises )
  • 17.30 – 19.00 Poster session with snacks 
• Day 3 (Wednesday -25.03)
  • 9.00-10.30 Electron Correlation. (VV)  
  • 10.30-11.00 Coffee
  • 11.00-12.00 Electron Correlation –  Exercises VV/MK
  • 12.00-13.30 Lunch
  • 13.30-15.00 Advanced symmetry (JJ) 
  • 15.00  – Conference excursion (Walk in Gdańsk)  
• Day 4 (Thursday – 26.03)
  • 9.00-10.30   Periodic HF/DFT with periodic boundary conditions (MK)
  • 10.30-11.00 Coffee
  • 11.00-12.00 Periodic HF/DFT with  QE   Exercises (MK&KN)
  • 12.00-13.30 Lunch
  • 13.30-15.00 Advanced symmetry (JJ) Lecture+Exercises
  • 15.00-15.30 Coffee
  • 15.30-18.00  Cluster Embedding (MK&VV&KN) (1h lecture +Practical exercise)
  • 18.30 Workshop Dinner

• Day 5 (Friday – 27.03)
  • 9.00-10.30. Relativity. Lanthanides & embedded clusters (MK&JJ)  (1/2Lecture +1/2Exercise)
  • 10.30-11.00 Coffee
  • 11.00-12.00  Electronic spectra  I (JJ) (Lecture)
  • 12.00-13.30  Lunch
  • 13.30-15.00  Electronic spectra  II (JJ) (1/2 Lecture +1/2 Exercises) 
  • 15.00-15.30 Coffee
  • 15 30-17.30 Electronic spectra  Exercises (JJ&VV&MK)

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.