Quantum Chemistry Methodology

This module is a preparation for doctoral studies in the field of theoretical chemistry, especially quantum chemistry. Recent methodological developments and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers electronic structure and molecular dynamics. The formalism of the various methods and their field of application will be detailed to enable the informed use of theoretical chemistry software, particularly quantum chemistry.

(1) electronic structure

- Hartree-Fock

- electronic correlation, configuration interaction, coupled cluster

- Density Functional Theory (DFT)

(2) nuclear dynamics

- classical and ab initio dynamics (Car Parrinello, Born-Oppenheimer, propagators, thermodynamic sets, free-energy calculations)

- quantum dynamics of photo-induced processes (wave packet, adiabatic and non-adiabatic dynamics, link with absorption spectrum, diabatic representation, mixed classical-quantum dynamics)

Hourly volumes* :

CM: 10

TD : 20

The aim of this module is to explain the fundamental concepts of quantum chemistry and the formalism of the most commonly used methods for describing electronic structure and nuclear dynamics.

Target skills :

- make informed use of theoretical chemistry and modelling software, in particular quantum chemistry software

- contribute to methodological developments of the main theoretical chemistry tools.

Basics of quantum mechanics, quantum harmonic oscillator, molecular orbitals, Hückel, Newton's equations.

Written final exam.

This module is a preparation for doctoral studies in the field of theoretical chemistry, especially quantum chemistry. Recent methodological developments and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers electronic structure and molecular dynamics. The formalism of the various methods and their field of application will be detailed to enable the informed use of theoretical chemistry software, particularly quantum chemistry.

(1) electronic structure

- Hartree-Fock

- electronic correlation, configuration interaction, coupled cluster

- Density Functional Theory (DFT)

(2) nuclear dynamics

- classical and ab initio dynamics (Car Parrinello, Born-Oppenheimer, propagators, thermodynamic sets, free-energy calculations)

- quantum dynamics of photo-induced processes (wave packet, adiabatic and non-adiabatic dynamics, link with absorption spectrum, diabatic representation, mixed classical-quantum dynamics).

Administrative contact(s) :

Secretariat Master Chemistry

https://master-chimie.edu.umontpellier.fr/