Advanced quantum chemistry
Master ChimieParcours Chemoinformatics (UFAZ)
Description
The students will be given an overview of conventional quantum chemical methods (based either on the explicit calculation of the electronic wavefunction or on the electron density). Each method will be introduced with physical motivations and illustrated by practical work while emphasizing on its domain of applicability. Thus, the students should become “smart” users of quantum chemical packages but they should also be able to follow the latest developments in the field.
The course starts with a general introduction to quantum chemistry where the connection between electronic structure theory and the calculation of molecular properties is highlighted. The rest of the course focuses on the calculation of electronic ground-state energies [extensions to excited states are briefly discussed]. Following an introduction to the second quantization formalism, Hartree-Fock (HF) and post-HF methods are presented. The concept of static (or strong) electron correlation is introduced within a simple (minimal basis) model for the stretched hydrogen molecule. In connection with strong correlation, the multiconfigurational self-consistent field (MCSCF) approach as well as post-MCSCF treatments are also discussed. An introductory lecture to density-functional theory (DFT) is finally given. In connection with these lectures, chemical structures will be studied computationally in order to illustrate the different methods.
Compétences visées
- Understanding the theory underlying a given quantum chemical method.
- Understanding the key steps in the computational implementation of a method.
- Ability to read scientific articles on quantum chemical methods.
- Depending of the chemical system and the studied property, ability to choose the adequate method, submit calculations and analyze the numerical results.