| Course title | Modelling of Nanomaterials |
|---|---|
| Course code | KFC/PGSMN |
| Organizational form of instruction | Lecture |
| Level of course | Doctoral |
| Year of study | not specified |
| Semester | Winter and summer |
| Number of ECTS credits | 5 |
| Language of instruction | Czech, English |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
|---|
|
| Course content |
|
1. Density functional theory based calculations, their advantages and limitations. 2. Periodic boundary conditions and their utilization in calculations. 3. Setup of structures modelling a bulk, a surface, and a 2D material (e.g. graphene). 4. Calculations of structural properties, structural relaxation. 5. Calculations of electronic properties (band-structure, density of states). 6. Equation of state and phase transitions in crystals. 7. Calculation of the electronic properties (band-structure, density of states). 8. Electronic transitions and excited states 9. Temperature induced phase transitions 10. Calculation of non-covalent interactions
|
| Learning activities and teaching methods |
| unspecified |
| Learning outcomes |
|
The lectures introduce the basics of modelling of materials using theoretical calculations based on the density functional theory (DFT).
|
| Prerequisites |
|
unspecified
|
| Assessment methods and criteria |
|
unspecified
|
| Recommended literature |
|
|
| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester | |
|---|---|---|---|---|
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |
| Faculty: Faculty of Science | Study plan (Version): Physical Chemistry (2021) | Category: Chemistry courses | - | Recommended year of study:-, Recommended semester: - |