Théorie quantique de l'état solide organique [NANOM313]

Acquis d'apprentissage

Maitriser les principes théoriques et computationnels des méthodes pour décrire la structure électronique et les propriétés de l’état solide organique 

Objectifs

Montrer comment déterminer et analyser la structure électronique et les propriétés de l’état solide organique. Mettre en évidence les spécificités associées à la prise en compte de la périodicité structurale de systèmes à une, deux et trois dimensions.  

Contenu

I. Introduction

II. Band structure calculations – principles and applications

            II.A. Bloch’s theorem and LCAO-CO method

            II.B. Band structures within the Hückel method for 1-D periodic systems

            II.C. Ab initio illustrations and comparisons with experiment

            II.D. Understanding the band structures of polyethylene and polyacetylene

            II.E. From Hückel to ab initio band structure calculations

            II.F. Band structures within the Hückel method for 2-D periodic systems

            II.G. Band structures for 3-D molecular crystals

            II.H. Case studies: molecular crystals, COFs, and MOFs

III. Describing electronic excitations

IV. Vibrational frequencies: phonon band structure

Table des matières

I. Introduction

II. Band structure calculations – principles and applications

            II.A. Bloch’s theorem and LCAO-CO method

            II.B. Band structures within the Hückel method for 1-D periodic systems

            II.C. Ab initio illustrations and comparisons with experiment

            II.D. Understanding the band structures of polyethylene and polyacetylene

            II.E. From Hückel to ab initio band structure calculations

            II.F. Band structures within the Hückel method for 2-D periodic systems

            II.G. Band structures for 3-D molecular crystals

            II.H. Case studies: molecular crystals, COFs, and MOFs

III. Describing electronic excitations

IV. Vibrational frequencies: phonon band structure