4 ECTS credits
120 h study time
Offer 1 with catalog number 4023193FNR for all students in the 2nd semester at a (F) Master - specialised level.
This course follows up on a thorough introduction to molecular quantum mechanics and introduces advanced and modern wave function based electronic structure methods as used for among others highly correlated systems. It provides the necessary theoretical background of these methods for the computational quantum chemistry course.
Mathematical techniques
Hartree-Fock theory in second quantized form
Capita selecta of variational methods
Capita selecta of perturbational approaches
Capita selecta of projected Schrödinger approaches
Valence Bond Theory and non-orthogonal methods
Density matrices
Non-orbital based methods
Quantum Field Theory basics
Many body perturbation theory
Response theory
Students must have successfully taken a course in quantum chemistry or many body physics up to the level of advanced study of Hartree-Fock theory including the study of mathematical methods behind self-consistency, the introduction of Slater-Condon rules, etc.
Reference material:
Trygve Helgaker Poul Jørgensen Jeppe Olsen: Molecular Electronic Structure Theory – Wiley, 2000. 70 €
The student has an excellent understanding of ab initio methods and understands the links between the methods. (S)He can assess the quality of published results and is able to derive quantum chemical theories from scratch.
The final grade is composed based on the following categories:
Other Exam determines 100% of the final mark.
Within the Other Exam category, the following assignments need to be completed:
60% based on written report; 40% based on presentation
This offer is part of the following study plans:
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis