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Homework 3​

Date Lecture Topic Assignment Due date, 6am, next day
31 Oct, Tue


Basics of quantum chemistry (DA)

Recitation 0 and 1

Homework 1

01 Nov, Wed 

Computational chemistry of molecules: part 1 (DA)

Semi-empirical methods

Recitation 5 CCM 
03 Nov, Fri

Pitching of students' research projects

Lab 1 explained

Lab 1

Homework 1
07 Nov, Tue 

Lab 1 practice 



08 Nov, Wed

Python tools for CMS (DA)

Lab 1 practice

Recitation PT

Homework 2

10 Nov, Fri

Classical molecular dynamics (AK)

Recitation 8 CMD

Lab 2  

14 Nov, Tue 

Lab 1 presentations

Lab 2 explained

Lab 2 for molecules practice

Lab 1
15 Nov, Wed

Lab 2 for solids practice

17 Nov, Fri 

Hartree-Fock and post-HF (SL)

Homework 2 discussion

Lab 2 practice

Recitation 2 HF

21 Nov, Tue

Density functional theory (SL)

Computational chemistry of molecules: part 2 (DA)

Lab 2 practice

Recitation 3 DFT


Homework 2 
22 Nov, Wed

Lab 3 explained

Lab 3   
24 Nov, Fri

Lab 2 presentation   

Lab 3 practice

Lab 2  

28 Nov, Tue

Computational chemistry of crystals: part 1 (DA)

Computational chemistry of crystals: part 2 (DA)

Project proposal (soft deadline)

Recitation 6 CCC

Project proposal soft


29 Nov, Wed 

Excited states and dynamics (AG)


Recitation 4 ES


01 Dec, Fri

Materials data science (SL)

Homework 3 

Project proposal hard 


05 Dec, Tue

Lab 3 presentation by students (5-10 min)

Lab 4 explained 

Lab 4

 Lab 3 
06 Dec, Wed

Lab 4 practice

Start actively working on final project 

08 Dec, Fri

Modeling of Defects (DA)

Lab 4 practice

Advisory on final projects

Homework 3
12 Dec, Tue

Machine learning potentials (AS) 

Lab 4 presentation by students

Advisory on final projects

Prepare for final exam  Lab 4


13 Dec, Wed

Advisory on final projects

Send article

for final exam 

15 Dec, Fri

Structure prediction (AK)


Advisory on final projects 

19 Dec, Tue

Final Exam (send article in advance by email) 

Advisory on final projects

20 Dec, Wed

Advisory on final projects

Presentation of final projects

22 Dec, Fri

Presentation of final projects

Writing of final project reports

Final project presentation and report

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