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Homework 3​

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

Introduction 

Basics of quantum chemistry (DA)

Recitation 0 and 1

Homework 1

30 Nov, Wed 

Lab 1 explained

Lab 1
01 Nov, Fri

Pitching of students' research projects

Computational chemistry of molecules: part 1 (DA)

Semi-empirical methods

Recitation 5 CCM 

Homework 1
05 Nov, Tue 

Lab 1 practice 

 

 

06 Nov, Wed

Python tools for CMS (DA)

Lab 1 practice

Recitation PT

Homework 2

08 Nov, Fri

Classical molecular dynamics (AK)

Recitation 8 CMD

Lab 2  

12 Nov, Tue 

Lab 1 presentations

Lab 2 explained

Lab 2 for molecules practice

Lab 1
13 Nov, Wed

Lab 2 for solids practice

15 Nov, Fri 

11:35 Fire training

Hartree-Fock and post-HF (SL)

Homework 2 discussion

Lab 2 practice

Recitation 2 HF

 
19 Nov, Tue

Density functional theory (SL)

Computational chemistry of molecules: part 2 (DA)

Lab 2 practice

Recitation 3 DFT

 

Homework 2 
20 Nov, Wed

Lab 3 explained

Lab 3   
22 Nov, Fri

Lab 2 presentation   

Lab 3 practice

Lab 2  

26 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

 

27 Nov, Wed 

Excited states and dynamics (AG)

 

Recitation 4 ES

 

29 Nov, Fri

Materials data science (SL)

Homework 3 

Project proposal hard 

 

03 Dec, Tue

Machine learning potentials (AS) 

Lab 3 presentation by students (5-10 min)

 

 

 Lab 3 
04 Dec, Wed

Lab 4 explained 

Lab 4 practice

Lab 4

Start actively working on final project 

06 Dec, Fri

Modeling of Defects (DA)

Lab 4 practice

Advisory on final projects

Homework 3
10 Dec, Tue

Structure prediction (AK)

Lab 4 presentation by students

Advisory on final projects

Prepare for final exam  Lab 4

 

11 Dec, Wed

Advisory on final projects

Send article

for final exam 

13 Dec, Fri

Advisory on final projects 

 
17 Dec, Tue

Final Exam (send article in advance by email) 

Advisory on final projects

18 Dec, Wed

Advisory on final projects

Presentation of final projects


 
20 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