Methodology of Quantum Chemistry

This module prepares students for doctoral studies in the field of theoretical chemistry, with a special focus on quantum chemistry. Recent methodological advances and the development of increasingly powerful software have made the use of quantum chemistry software more widely accessible.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalisms of the various methods and their areas of application will be explained in detail to enable students to make informed use of theoretical chemistry software, particularly quantum chemistry software.

(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 ensembles, free energy calculation)

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

Hourly volumes*:

CM: 10

TD: 20

The purpose of this module is to introduce 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 modeling software, particularly quantum chemistry software

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

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

Final written exam.

This module prepares students for doctoral studies in the field of theoretical chemistry, with a special focus on quantum chemistry. Recent methodological advances and the development of increasingly powerful software have made the use of quantum chemistry software more widely accessible.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalisms of the various methods and their areas of application will be explained in detail to enable students to make informed use of theoretical chemistry software, particularly quantum chemistry software.

(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 ensembles, free energy calculation)

– quantum dynamics of photoinduced processes (wave packets, adiabatic and non-adiabatic dynamics, connection to the absorption spectrum, diabatic representation, classical-quantum mixed dynamics).

Administrative contact(s):

Master's in Chemistry Office

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