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
Amina Menhour
Alice Piantavigna
Time Table Fall Semester 2026#
⚠️ This timetable was last updated on Wednesday 09.09.2026
The course will be on
Mon 08:15-10:00am
Tue 10:15-12:00am
Course rooms
date |
type |
description |
|
|---|---|---|---|
07.9. Mon |
theory |
Intro |
UR |
08.9. Tue |
exercise |
Exercise 1: Linear Algebra in Quantum Mechanics |
assistants |
14.9. Mon |
course |
Basis Sets I |
UR |
15.9. Tue |
course |
Basis Sets II |
UR |
21.9. Mon |
—— |
Jeûne Fédéral |
– |
22.9. Tue |
course |
Hartree-Fock I |
UR |
28.9. Mon |
exercise |
Exercise 2: Intro & HF calcs in Psi4 |
assistants |
29.9. Tue |
course |
Hartree-Fock II |
UR |
05.10. Mon |
exercise |
Exercise 3: Basis sets, De, geom opt. |
assistants |
06.10. Tue |
exercise |
Mock Exam with Old Written Exam |
assistants |
12.10. Mon |
exercise |
Exercise 4: Hartree Fock procedure in detail |
assistants |
13.10. Tue |
exercise |
Solutions of Mock Exam + Q&A Session |
assistants |
19.10. Mon |
—— |
Fall Break - No Classes |
– |
20.10. Tue |
—— |
Fall Break - No Classes |
– |
26.10. Mon |
exam |
Written Exam I |
assistants |
27.10. Tue |
course |
Configuration Interaction |
UR |
02.11. Mon |
course |
Many-Body Perturbation Theory |
UR |
03.11. Tue |
course |
Coupled Cluster Theory |
UR |
09.11. Mon |
exercise |
Exercise 5: Post HF: MPn & CI |
assistants |
10.11. Tue |
course |
Multireference Methods |
Andrej Antalík |
16.11. Mon |
course |
Density Functional Theory (DFT) I |
UR |
17.11. Tue |
exercise |
Exercise 6: DFT vs HF/MP2 |
assistants |
23.11. Mon |
exercise |
Exercise 7: Trouble Shooting, Pitfalls, traps |
assistants |
24.11. Tue |
course |
DFT II |
UR |
30.11. Mon |
exercise |
Exercise 8: PES Scans |
assistants |
01.12. Tue |
course |
DFT III (CP, QM/MM, Demos) & Summary |
UR |
07.12. Mon |
exercise |
Exercise 9: Transition States |
assistants |
08.12. Tue |
exercise |
Q&A Session |
assistants |
14.12. Mon |
exam |
Written Exam II |
assistants |
15.12. Tue |
—— |
– |