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:

Time Table Fall Semester 2023#

⚠️ This timetable was updated at 19h on Sunday 24.09.2023

The course will be on

Mon 10:15-12:00am (Lectures in BCH3303, Exercises in BCH1113)
Fri: 10:15-12:00am, 1:15-3:00 pm (Lectures in BCH4310, Exercises in BCH1113)

date	type	description
19.9. Mon	——	Jeûne Fédéral	–
25.9. Mon	course	Intro & Repetition of basic QM & Linear Algebra	UR
02.10. Mon	exercise	Exercise 1: Linear Algebra in Quantum Mechanics	assistants
09.10. Mon	course	Basis Sets I	UR
16.10. Mon	course	Basis Sets II	UR
23.10. Mon	exercise	Exercise 2: Intro & HF calcs in Psi4	assistants
30.10. Mon	exercise	Exercise 3: Basis sets, De, geom opt.	assistants
06.11. Mon	course	Hartree-Fock I	UR
10.11. Fri(m)	course	Hartree-Fock II	UR
10.11. Fri(a)	exercise	Exercise 4: Hartree Fock procedure in detail	assistants
13.11. Mon	exercise	Mock Exam with Old Written Exam	assistants
17.11. Fri(m)	exercise	Solutions of Mock Exam + Q&A Session	assistants
17.11. Fri(a)	course	Configuration Interaction	UR
20.11. Mon	exam	Written Exam I
24.11. Fri(m)	course	Many-Body Perturbation Theory	UR
24.11. Fri(a)	exercise	Exercise 5: Post HF: MPn & CI	assistants
27.11. Mon	course	Coupled Cluster Theory	UR
01.12. Fri(m)	exercise	Exercise 6: DFT vs HF/MP2	assistants
01.12. Fri(a)	course	Multireference Methods (Andy)	Andy Antalik
04.12. Mon	course	Density Functional Theory (DFT) I	UR
08.12. Fri(m)	course	DFT II	UR
08.12. Fri(a)	exercise	Exercise 7: Trouble Shooting, Pitfalls, traps	assistants
11.12. Mon	course	DFT III (CP, QM/MM, Demos) & Summary	UR
15.12. Fri(m)	exercise	Exercise 8: PES Scans	assistants
15.12. Fri(a)	exercise	Q&A Session	assistants
18.12. Mon	exam	Written Exam II