Introduction to Electronic Structure Methods#
This book contains the script and exercises for the course CHE-351 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
Time Table Fall Semester 2024#
⚠️ This timetable was last updated on Sunday 31.08.2024
The course will be on
Mon 10:15-12:00am
Tue 10:15-12:00am Course rooms
Exercises in BCH1113
date |
type |
description |
|
|---|---|---|---|
09.9. Mon |
exercise |
Exercise 1: Linear Algebra in Quantum Mechanics |
assistants |
10.9. Tue |
course |
Intro & Repetition of basic QM & Linear Algebra |
UR |
16.9. Mon |
—— |
Jeûne Fédéral |
– |
17.9. Tue |
course |
Basis Sets I |
UR |
23.9. Mon |
course |
Basis Sets II |
UR |
24.9. Tue |
exercise |
Exercise 2: Intro & HF calcs in Psi4 |
assistants |
30.9. Mon |
course |
Hartree-Fock I |
UR |
01.10. Tue |
exercise |
Exercise 3: Basis sets, De, geom opt. |
assistants |
07.10. Mon |
course |
Hartree-Fock II |
UR |
08.10. Tue |
exercise |
Exercise 4: Hartree Fock procedure in detail |
assistants |
14.10. Mon |
exercise |
Mock Exam with Old Written Exam |
assistants |
15.10. Tue |
exercise |
Solutions of Mock Exam + Q&A Session |
assistants |
21.10. Mon |
—— |
Fall Break - No Classes |
– |
22.10. Tue |
—— |
Fall Break - No Classes |
– |
28.10. Mon |
exam |
Written Exam I |
assistants |
29.10. Tue |
course |
Configuration Interaction |
UR |
04.11. Mon (BCH1103) |
course |
Many-Body Perturbation Theory |
UR |
05.11. Tue |
exercise |
Exercise 5: Post HF: MPn & CI |
assistants |
11.11. Mon |
course |
Coupled Cluster Theory |
UR |
12.11. Tue |
exercise |
Exercise 6: DFT vs HF/MP2 |
assistants |
18.11. Mon |
course |
Multireference Methods |
Andrej Antalík |
19.11. Tue |
course |
Density Functional Theory (DFT) I |
UR |
25.11. Mon |
exercise |
Exercise 7: Trouble Shooting, Pitfalls, traps |
assistants |
26.11. Tue |
course |
DFT II |
UR |
02.12. Mon |
exercise |
Exercise 8: PES Scans |
assistants |
03.12. Tue |
course |
DFT III |
UR |
09.12. Mon |
exercise |
Exercise 9: Transition States |
assistants |
10.12. Tue |
exercise |
Q&A Session |
assistants |
16.12. Mon |
exam |
Written Exam II |
assistants |
17.12. Tue |
—— |
– |