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Date Lecture Topic Assignment Due date, 6am
01 Nov, Tue

Introduction 

Basics of quantum chemistry (DA)

Recitation 0 and 1

Homework 1

02 Nov, Wed 

Lab 1 practice

 

Lab 1
04 Nov, Fri Public holiday
08 Nov, Tue 

Pitching of students' research projects

Python tools for CMS (DA)

 

Homework 2 Homework 1
09 Nov, Wed

Hartree-Fock and post-HF (SL)

Lab 1 practice

Recitation 2 HF
11 Nov, Fri Density functional theory (SL) Recitation 3 DFT
15 Nov, Tue 

Computational chemistry of molecules (DA)

Lab 2 practice

Lab 2 

Recitation 5 CCM

Lab 1
16 Nov, Wed

***Excited states and dynamics 

Lab 2 practice

***Recitation 4 ES 
18 Nov, Fri 

Computational chemistry of crystals: part 1 (DA)

Lab 2 practice

Lab 3

Recitation 6 CCC

Homework 2
22 Nov, Tue

Classical molecular dynamics (AK)

Homework 2 discussion

Homework 3

Recitation 8 CMD

 

23 Nov, Wed

Computational chemistry of crystals: part 2 (DA)

Lab 3 explained

25 Nov, Fri

Project proposal 

Lab 2 practice

  Project proposal
29 Nov, Tue Lab 3 practice   Lab 2 
30 Nov, Wed 

Lab 4 for molecules explained

Lab 3 practice (30 min)

Lab 4
02 Dec, Fri

Materials data science (SL)

Lab 3 practice (30 mins)

 

 
06 Dec, Tue

Machine learning potentials (AS)

Lab 3 practice (1 hour) 

 

07 Dec, Wed

Lab 1 and Lab 2 presentation by students (5-10 min)

Lab 4 for solids explained

Lab 3 practice

Start actively working on final project 

 

Homework 3

09 Dec, Fri

Modeling of Defects (DA)

Lab 3 and 4 practice

Advisory on final projects

 

Lab 3 (11 Dec)
13 Dec, Tue

Lab 4 practice

Advisory on final projects

 Prepare for final exam
14 Dec, Wed

Structure prediction (AK)

Lab 4 practice

Advisory on final projects

 

Send article

for final exam 

16 Dec, Fri

Lab 3 presentation by students

Advisory on final projects 

Lab 4 (18 Dec)
20 Dec, Tue

Final Exam (send article in advance by email)

Advisory on final projects

21 Dec, Wed

Advisory on final projects


23 Dec, Fri

Presentation of final projects

Writing of final project reports

Final project

 

***Optional lecture for homwork studies, see slides and read books