| Date | Class | Assignment | Due date, 6am | |
|---|---|---|---|---|
| Wed | 27.10 | Introduction (ST/AZ)
Basics of quantum chemistry (ST) p1, p2, p3 |
Homework 1 | |
| Fri | 29.10 | Hartree-Fock and post-HF (SL)
p1
Lab 1 practice (AZ) p1 |
Lab 1 | |
| Mon | 1.11 | Density functional theory (SL) p1 | Homework 2 | Homework 1a |
| Wed | 3.11 | ***Excited states and dynamics (ST) p1, p2 | Team project | Homework 1b |
| Fri | 5.11 | No class (holiday) | Lab 1a (email) | |
| Mon | 8.11 | Computational chemistry of molecules (AZ) p1, p2, p3, pX | ||
| Wed | 10.11 | Python tools for CMS (DA)
p1
Lab 2 practice (AZ) p1 |
Lab 2 | Lab 1 |
| Fri | 12.11 | Computational chemistry of crystals (DA) p1, p2, p3 | ||
| Sun | 14.11 | Aksenov's talk at conference (11:00-12:00) | ||
| Mon | 15.11 | Lab 3 practice (DA)
p0,
p1
Levchenko's talk at conference (11:00-12:00) |
Lab 3 | Homework 2 |
| Wed | 17.11 | Materials modeling overview (AZ)
Initial presentation of team projects Progress report for individual projects |
Lab 2a (email) | |
| Fri | 19.11 | ***Tight binding and semiempirical (AZ) p1, p2 | ||
| Mon | 22.11 | Classical molecular dynamics (AZ) p1, p2, p3, p4 | Homework 3 | Lab 2 |
| Wed | 24.11 | Lab 4 practice (AZ)
p1,
p2
Lab 1-2 analysis |
Lab 4 | Lab 3a (email) |
| Fri | 26.11 | Materials data science (SL) p1 | ||
| Mon | 29.11 | Lab 5 practice (ZKH) p1 | Lab 5 | Lab 3 |
| Wed | 1.12 | Machine learning potentials (AS)
p1
Final presentation of team projects Lab 3 analysis |
Project proposal | Lab 4a (email) |
| Fri | 3.12 | Abinit program (XG/VV) p1 | Team project | |
| Mon | 6.12 | ***Structure prediction (AZ)
p1
Progress report for individual projects Lab 4 analysis |
Final project | Lab 4 Proposal, 6pm |
| Wed | 8.12 | Exam (send article in advance by email) | Homework 3 | |
| Thu | 9.12 | VISTA/CMS seminar (10:00 ET Zoom) | ||
| Fri | 10.12 | Advisory on final projects, postponed activities (via Zoom) | Feedback | Lab 5a (email) |
| Mon | 13.12 | Advisory on final projects, postponed activities (via Zoom) | Feedback | |
| Wed | 15.12 | Presentation of final projects (30 min/student) | Lab 5 | |
| Fri | 17.12 | Presentation of final projects (30 min/student) | Grades appeal | |
| Mon | 20.12 | Advisory on final project reports (via Zoom) | ||
| Tue | 21.12 | No class (final project reports are due) | Final project | |
*** means flipped classroom, i.e. you must watch recordered lecture before the class
Blocks: Computational Chemistry, Materials Modeling, Assessment period (final project)
Full names of all lecturers are given in Syllabus
Lectures from previous years:
Master classes from previous years:
Other activities: