4 ECTS credits
120 u studietijd
Aanbieding 1 met studiegidsnummer 4023193FNR voor alle studenten in het 2e semester met een gespecialiseerd master niveau.
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.
De beoordeling bestaat uit volgende opdrachtcategorieën:
Examen Andere bepaalt 100% van het eindcijfer
Binnen de categorie Examen Andere dient men volgende opdrachten af te werken:
60% based on written report; 40% based on presentation
Deze aanbieding maakt deel uit van de volgende studieplannen:
Master of Chemistry: Chemical Theory, (Bio)Molecular Design and Synthesis (enkel aangeboden in het Engels)