Introduction to Electronic Structure Methods

Fall 2018

Coursebook page with suggested references.

Course is given in room BCH4119 and exercises take place in the computer room BCH1113.

Course Material

Timetable

Date Time Content
18.09 Tue 15:15-17:00 course Practical info, repetition basic Quantum Mechanics concepts
21.09 Fri 10:15-12:00 course Repetition linear algebra (given by Martin Bircher)
13:15-15:00 exercises Exercise 1 – Linear algebra in quantum mechanics
25.09 Tue 15:15-17:00 course Basis sets I
28.09 Fri 10:15-12:00 course Basis sets II and Hartree-Fock I
13:15-15:00 exercises Exercise 2 – Hydrogen atom and HF calculations with Gaussian09
02.10 Tue 15:15-17:00 course Hartree-Fock II
05.10 Fri 10:15-12:00 exercises Exercise 3 – Basis sets, dissociation energy and geometry opt.
15:15-17:00 course Hartree-Fock and Configuration Interaction
09.10 Tue 15:15-17:00 course Configuration Interaction
12.10 Fri 10:15-12:00 course Many-Body Perturbation Theory
15:15-17:00 exercises Question session and old exams
16.10 Tue 15:15-17:00 exam Written exam
19.10 Fri 10:15-12:00 exercises Exercise 4 – Post Hartree-Fock methods: MPn and CI
15:15-17:00 course Coupled Cluster
23.10 Tue 15:15-17:00 course Density Functional Theory I
26.10 Fri 10:15-12:00 course Solutions of written exam
15:15-17:00 exercises Exercise 5 & 6.1 –  Troubleshooting & Pitfalls and traps
30.10 Tue 15:15-17:00 course Density Functional Theory II (CP, QM/MM)
02.11 Fri 10:15-12:00 course Properties and summary
15:15-17:00 exercises Exercise 6.2 – DFT vs HF/MP2
08.11 Tue 15:15-17:00 exercises Exercise 6.2 – continued
13.11 Tue 15:15-17:00 exercises Exercise 7 – PES and trajectories visualization
20.11 Tue 15:15-17:00 exercises Exercise 8.1 .2.3 – Transition State and Barrier Heights
27.11 Tue 15:15-17:00 exercises Exercise 8.4
04.12 Tue 15:15-17:00 exercises Question session
11.12 Tue 15:15-17:00 exam Oral exams
18.12 Tue 15:15-17:00 exam Oral exams