Day 1

14.00 – 18.00 (4 hours)

1. Mini-lecture 1: Introduction to DFT (40 min) 

   1. main idea of DFT 

   2. capabilities of DFT in materials science, accuracy and computational requirements

2. Mini-lecture 2: High performance computing in materials science (10 min)

   1. architecture

   2. worldwide initiatives

3. Tutorial 1: Introduction to Linux command line interface and practice (20 min) 

   1. how to copy files over network

   2. how to run programs from the command line

4. Tutorial 2: Introduction to Jupyter notebook and practice (20 min). Video instruction

   1. how to create new notebook

   2. how to copy files 

5. Tutorial 3: Introduction to Python and practice (10 min) 

   1. types, functions, objects and loops

6. Tutorial 4: How to visualize crystal structures: Jmol and Vesta  (20 min) 

   1. databases of crystal structures

7. Mini-lecture 3: Introduction to VASP (20 min) 

   1. INPUT and OUTPUT files

   2. Essential parameters - convergence studies

   3. How to run?

   4. What information does VASP give us?

8. Lecture 1: Point defects and impurities (Maria Solovieva MSc, 50 min)   

   1. Predicting the presence of point defects and impurities in synthesized materials

   2. Hydrogen in metals

   3. Solubility limit

9. Practice 1: Modeling of hydrogen solubility in solid phases.

      Individual practice (1 hour). Archive with data

Day 2

14.00 – 18.00 (4 hours)

1. Lecture 2: Identification of synthesis conditions (Dr. Anton Boev, 50 min)

2. Practice 2: Construction of phase diagrams 

     Individual practice (1 hour).

3. Lecture 3: Particle morphology and Wulff shapes (Arseniy Burov PhD, 50 min)

1. 1. Why do we need to predict particle morphology?

   2. Wulff shapes

   3. Other methods how to predict particle morphology

4. Practice 3: Construction of Wulff shapes

     Individual practice (1 hour).

Day 3

14.00 – 18.00 (4 hours)

1. Lecture 4: X-ray absorption spectroscopy from first principles (Dr. Andrey Geondzhian, 90 min)

2. Practice 4: Prediction of XAS spectra

     Individual practice (2.5 hours).

Day 4 ...

9.00 – 10.30 (1.5 hours)

• Results finalization and preparation of presentations.