← Back Home

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 practice

25 Nov, Fri

Project proposal 

Lab 3 practice

  Project proposal
29 Nov, Tue Lab 4 practice Lab 4 Lab 2 
30 Nov, Wed  Lab 4 practice
02 Dec, Fri

Materials data science (SL)

Lab 1 and Lab 2 presentation by students

 
06 Dec, Tue

Machine learning potentials (AS)

Individual project progress report

07 Dec, Wed Advisory on final projects

Lab 3

Homework 3

09 Dec, Fri Modeling of Defects (DA)
13 Dec, Tue

Lab3 presentation by students

Advisory on final projects

 Prepare for final exam
14 Dec, Wed

Structure prediction (AK)

 

 
16 Dec, Fri

Final Exam (send article in advance by email)

 

Lab 4
20 Dec, Tue Advisory on final projects
21 Dec, Wed Presentation of final projects
23 Dec, Fri No class (final project reports are due) Final project

 

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