Methodology of Quantum Chemistry

This module prepares students for doctoral studies in theoretical chemistry, particularly in the field of quantum chemistry. Recent methodological advances and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalism of the various methods and their areas of application will be explained in detail to enable 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, link with the absorption spectrum, diabatic representation, mixed classical-quantum dynamics)

Hourly volumes:

CM: 10

TD: 20

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

Targeted skills:

- Use theoretical chemistry and modeling software, particularly quantum chemistry software, in an informed manner.

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

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

Written terminal exam.

This module prepares students for doctoral studies in theoretical chemistry, particularly in the field of quantum chemistry. Recent methodological advances and the development of increasingly powerful software have democratized the use of quantum chemistry software.

The module covers topics in the fields of electronic structure and molecular dynamics. The formalism of the various methods and their areas of application will be explained in detail to enable 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, link with the absorption spectrum, diabatic representation, mixed classical-quantum dynamics).

Administrative contact(s):

Master's Program in Chemistry Secretariat

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