Methodology of Quantum Chemistry

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

The module contains teachings in the fields of electronic structure and molecular dynamics. The formalism of the different methods and their field of application will be detailed to allow an enlightened use of theoretical chemistry software and in particular 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 calculation)

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

Hourly volumes* :

CM : 10

TD : 20

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

Targeted Skills:

- to use theoretical chemistry and modeling software in an informed way, especially quantum chemistry software

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

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

Written final exam.

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

The module contains teachings in the fields of electronic structure and molecular dynamics. The formalism of the different methods and their field of application will be detailed to allow an enlightened use of theoretical chemistry software and in particular 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 calculation)

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

Administrative contact(s):

Secretariat Master Chemistry

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