Introduction to Electronic Structure Methods#
This book contains the script and exercises for the course CH-353 Introduction to Electronic Structure Methods (IESM) given at EPFL.
Contributors
Over the years many people have contributed to the improvement of the course materials. They appear here in chronological order:
Ursula Roethlisberger
Manuel Doemer
Elisabeth Brunk
Martin Bircher
Ariadni Boziki
Esra Bozkurt
Nicholas Browning
Thibaud von Erlach
Pablo Baudin
François Mouvet
Justin Villard
Simon Dürr
Andrea Levy
Sophie Johnson
Andrej Antalík
Qihao Zhang
Salomé Guilbert
Thibault Kläy
Evan Vasey
Time Table Fall Semester 2025#
⚠️ This timetable was last updated on Monday 08.09.2025
The course will be on
Mon 08:15-10:00am
Tue 10:15-12:00am
Course rooms
date |
type |
description |
|
|---|---|---|---|
08.9. Mon |
theory |
Revision of Linear Algebra and Quantum Mechanics |
assistants |
09.9. Tue |
exercise |
Exercise 1: Linear Algebra in Quantum Mechanics |
assistants |
15.9. Mon |
course |
Basis Sets I |
UR |
16.9. Tue |
course |
Basis Sets II |
UR |
22.9. Mon |
—— |
Jeûne Fédéral |
– |
23.9. Tue |
exercise |
Exercise 2: Intro & HF calcs in Psi4 |
assistants |
29.9. Mon |
course |
Hartree-Fock I |
UR |
30.9. Tue |
exercise |
Exercise 3: Basis sets, De, geom opt. |
assistants |
06.10. Mon |
course |
Hartree-Fock II |
UR |
07.10. Tue |
exercise |
Exercise 4: Hartree Fock procedure in detail |
assistants |
13.10. Mon |
exercise |
Mock Exam with Old Written Exam |
assistants |
14.10. Tue |
exercise |
Solutions of Mock Exam + Q&A Session |
assistants |
20.10. Mon |
—— |
Fall Break - No Classes |
– |
21.10. Tue |
—— |
Fall Break - No Classes |
– |
27.10. Mon |
exam |
Written Exam I |
assistants |
28.10. Tue |
course |
Configuration Interaction |
UR |
03.11. Mon |
course |
Many-Body Perturbation Theory |
UR |
04.11. Tue |
exercise |
Exercise 5: Post HF: MPn & CI |
assistants |
10.11. Mon |
course |
Coupled Cluster Theory |
UR |
11.11. Tue |
exercise |
Exercise 6: DFT vs HF/MP2 |
assistants |
17.11. Mon |
course |
Multireference Methods |
Andrej Antalík |
18.11. Tue |
course |
Density Functional Theory (DFT) I |
UR |
24.11. Mon |
exercise |
Exercise 7: Trouble Shooting, Pitfalls, traps |
assistants |
25.11. Tue |
course |
DFT II |
UR |
01.12. Mon |
exercise |
Exercise 8: Transition States |
assistants |
02.12. Tue |
course |
DFT III (CP, QM/MM, Demos) & Summary |
UR |
08.12. Mon |
exercise |
Exercise 9: PES Scans |
assistants |
09.12. Tue |
exercise |
Q&A Session |
assistants |
15.12. Mon |
exam |
Written Exam II |
assistants |
16.12. Tue |
—— |
– |