Emmanuel FROMAGER - Teaching
I am teaching theoretical chemical physics (mainly) at the Faculty of Chemistry, University of Strasbourg.
Here are some lectures/talks I gave on electronic structure theory:
"Investigating rigorous combinations of wave function and density-functional theories", Winter school in Theoretical Chemistry, december 2010, Helsinki, Finland.
"Combining wave function and density-functional theories by means of range separation: progress report", Winter school in Theoretical Chemistry, december 2010, Helsinki, Finland.
"Hartree-Fock approximation and short-range electron correlation in quantum chemistry", june 2012, Les Houches, France.
"Introduction to multiconfigurational quantum chemistry", june 2012, Les Houches, France.
"Introduction to second quantization", June 2015, ISTPC, Aussois, France.
"Multiconfigurational self-consistent field", June 2015, ISTPC, Aussois, France.
"Time-dependent linear response theory", June 2015, ISTPC, Aussois, France.
Second quantization, June 2017, ISTPC, Aussois, France.
Multiconfigurational self-consistent field, June 2017, ISTPC, Aussois, France.
Introduction to Coupled-Cluster theory, June 2017, ISTPC, Aussois, France.
Reduced quantity functional theories: DFT and beyond, June 2017, ISTPC, Aussois, France.
Time-dependent linear response theory, June 2017, ISTPC, Aussois, France.
"Electronic structure theory: excited states", October 2017, ModPhyChem school, ENS Lyon, Lyon, France
"Partition site occupation embedding theory", lab seminar, May 2018.
"Non-adiabatic couplings in density-functional theory for ensembles", group meeting, May 2018, Strasbourg, France.
"On the design of density-functional approximations for canonical and grand-canonical ensembles", lab seminar, November 2018.
"Density-functional theory or how to connect chemistry with convex analysis", May 2019, seminar, IRMA, Strasbourg, France
"Ensemble density-functional theory for excited states", DFT workshop, Lyon, June 2019.
"N-centered ensemble density-functional theory for open systems", GDR NBODY meeting, Lille, January 2020
"Density-functional theory for excited states: An ensemble perspective
", seminar, Département de Chimie, ENS Paris, February 2020
"Density-functional theory for excited states: An ensemble perspective
", seminar, Vrije Universiteit Amsterdam, The Netherlands, March 2020
"Density-driven correlations in many-electron ensembles", “New Horizons In Scientific Software” online workshop, November 2020 video YouTube video
"Connecting weight derivatives to derivative discontinuities in N-centered ensemble DFT", informal online meeting, Strasbourg, February 2021.
"Householder transformed density matrix functional embedding theory", virtual focus workshop, Max Planck Institute, Dresden, Germany, March 2021 (video with restricted access). [slides]
"Second quantization", istpc2021 online school, March 2021. YouTube video
"Modelling strong electron correlation", istpc2021 online school, April 2021. YouTube video (lecture shared with V. Robert)
"Exploiting convexities in density-functional theory for ensembles", lab seminar, video (part1) [restricted access] video (part2) [restricted access]
"Exact density-functional energy gaps without derivative discontinuities", RCTGE days, May 2021.
"Exact (ensemble) density-functional theory for energy gaps without derivative discontinuities", General Meeting of the GDR REST, June 2021.
"Approche quantique de la Chimie", présentation pour les étudiants de L1, Université de Strasbourg, Septembre 2021.
NHISS 2021 "Light-Matter Interaction: Theory Meets Experiment" Conference, South Korea, November 2021
TMU intensive course in quantum embedding (part1)
TMU intensive course in quantum embedding (part2)
TMU intensive course in quantum embedding (part3)
"Density-functional theory without density functionals: A quantum embedding perspective", Seminar, LCQ, Strasbourg, France.
"Ensemble density-functional approach to electronic excitations: Exact theory and open practical questions", Online Discussion-Seminars organised by N. Gidopoulos, Durham University, UK. Video
Introduction to density matrix embedding theory, ISTPC 2022, Aussois, France
"An introduction to DFT", DFTK school 2022, Paris, France.
"Towards an in-principle-exact density matrix functional embedding theory", Hybrid workshop on "Reduced Density-Matrix Functional Theory: Improving its foundation and extending its scope", Oct 3-7, 2022
"Key concepts and challenges in quantum chemistry (general introduction)", “Quantum Computing for Chemistry” workshop, October 2022, ISIS, Strasbourg, France
"Key concepts and challenges in quantum chemistry (more details)", “Quantum Computing for Chemistry” workshop, October 2022, ISIS, Strasbourg, France
A non-Hermitian approach to the representability issue in density-matrix embedding theory, “New Horizons in Scientific Software” Hybrid Conference, Jeju, South Korea, December 2022
Lecture notes on quantum embedding (RFCT pôle Est et Nord-Est)
Quantum embedding in electronic structure theory (part 1), RCTGE online lecture, Strasbourg, November 2021
Quantum embedding in electronic structure theory (part 2), RCTGE online lecture, Strasbourg, November 2021
Quantum embedding in electronic structure theory (part 3), RCTGE online lecture, Strasbourg, December 2021
Quantum embedding in electronic structure theory (video 1), RCTGE online lecture, Strasbourg, November 2021
Quantum embedding in electronic structure theory (video 2), RCTGE online lecture, Strasbourg, November 2021
Quantum embedding in electronic structure theory (video 3), RCTGE online lecture, Strasbourg, November 2021
Quantum embedding in electronic structure theory (video 4), RCTGE online lecture, Strasbourg, December 2021
Quantum embedding in electronic structure theory (video 5), RCTGE online lecture, Strasbourg, December 2021
Exam 2021-2022
Complements (RFCT pôle Est et Nord-Est)
DFT course [2020-2021]
Introduction to Kohn-Sham DFT video (part 1) video (part 2.1) video (part 2.2)
Linear response time-dependent density-functional theory video (part1) video (part2)
An introduction to ensemble density-functional theory for excited states video
Older DFT lectures
Excited states in DFT: time-dependent and time-independent approaches
Introduction to density-functional theory (2017-2018)
"Introduction to density-functional theory: discussion on the choice of
basic variables in electronic structure theory"
"Multideterminant density-functional theory based on the linear adiabatic connection"
"Multideterminant range-separated density-functional theory and beyond"
Exams
examen corrigé 2013-2014
examen corrigé 2014-2015
examen corrigé 2015-2016
examen corrigé 2016-2017
Examen 2017-2018
Examen 2018-2019
Examen 2019-2020 (solution partielle)
Examen 2020-2021
Lecture notes on advanced quantum chemistry (M2 CPM/CI)
Course outline
Introduction to quantum chemistry
Second quantization YouTube video Slides used in the YouTube video
HF and post-HF methods video (part1) video (part2)
Introduction to multiconfigurational quantum chemistryvideo
Introduction to density-functional theory
Discussion on quantum chemical methods video (2020-2021) extra discussion (2021-2022)
Older DFT lecture [2020-2021]
Introduction to density-functional theory video (part1) video (part2) video (part3)
Tutorials (with solutions) on advanced quantum chemistry (M2 CPM/CI)
Second quantization
Dissociation of H2 in a minimal basis video
Size-consistency problem in the H2 dimer (minimal basis) video
Exam 2015-2016 with solution
Exam 2016-2017 with solution
Exam 2017-2018 with solution
Exam (part 1) 2018-2019 with solution
Exam 2019-2020 (partial solution)
Exam 2020-2021
Exam 2021-2022
Exam 2022-2023
Modelling 1 (M1)
Kohn-Sham DFT video (part1) video (part2)video (part3+DFAs)
Density-functional approximations
Extra discussion session (video)
Exam (2020-2021)
Exam (2021-2022)
Modelling 2 (M1)
Periodicity and electron repulsion lecture (video) exercise session (video)
Fundamental gap in DFT video
Exact coordinate scaling constraints and LDA lecture (video) exercise session (video)
Exam (2020-2021)
Exam (2021-2022)
Ab initio electronic structure theory of extended systems, first-year EUR Master (2018-2020)
Part1: periodicity and electron repulsion
Part2: introduction to Kohn-Sham DFT
Part3: scaling relations and adiabatic connection in DFT
Part4: density-functional approximations
Part5: fundamental gap in DFT
Exercise on the Hückel model (solution)
Exercise on Bloch's theorem (partial solution)
Exam 2018-2019 (DFT part)[solution]
Exam 2019-2020 (DFT part)
Notes de cours sur la mécanique quantique (M1) [Read the prerequisites]
"Mécanique Newtonienne du point : les idées clés"
"Introduction à la mécanique ondulatoire"
"Outils mathématiques de la mécanique quantique : espace des états et notations de Dirac"
"Outils mathématiques de la mécanique quantique : produit scalaire, opérateurs hermitiens, valeur et vecteur propres"
"Équation de Schrödinger dépendante du temps"
"Théorie des perturbations indépendantes du temps (english version)"
Variational principle, stationarity condition and Hückel method video (part1) video (part2) ← videos!
Useful questions for reviewing your lecture notes ← NEW!
Quantum Mechanics course (M1) – Online videos
Ehrenfest theorem (part1)
Ehrenfest theorem (part2)+evolution operator
Time-independent Schrödinger equation: exact and approximate solutions
Hydrogen atom (part2)+ time-independent perturbation theory (part1)
The harmonic oscillator (exercise session)
Time-independent perturbation theory (part2) part3
Extra discussion session (2020-2021)
Compléments de mécanique quantique (M1)
Introduction to ab initio electronic structure theory video ← video!
"Moment cinétique en mécanique quantique"
"Moments magnétiques orbitalaire et de spin"
"Principe variationnel et application : la méthode de Hückel"
"Introduction au calcul ab initio de la structure électronique : l'approximation de Hartree-Fock"
"Introduction à la notion de corrélation électronique et à la théorie de la fonctionnelle de la densité"
Tutorials and solutions (M1)
"Particle on a segment or in a box"
"Uncertainty in quantum mechanics: standard deviation and Heisenberg inequalities"
Electronic spin states in a magnetic field
"Harmonic oscillator"
"Projection of the angular momentum along the z axis"
"Time-dependent two-state model for NH3"
"Applications of the variational principle"
Exam 2013-2014 with solution
Exam 2014-2015 with solution
Exam 2015-2016 with solution
Exam 2016-2017 with solution
Exam 2017-2018 with solution
Exam 2018-2019
Exam 2019-2020
Exam 2020-2021 [partial solution]
Exam 2021-2022
Exam 2022-2023
Notes de cours de mécanique quantique (ECPM 1A – 2013-2019)
"Introduction à la mécanique quantique"
"Les outils mathématiques de la mécanique quantique"
"Équation de Schrödinger dépendante du temps"
"Principe variationnel, condition de stationnarité et méthode de Hückel"
"Symétries en théorie de la structure électronique : application de la théorie des groupes"
"Introduction au calcul ab initio de la structure électronique"
TDs de mécanique quantique (ECPM 1A – 2013-2019)
sujets (1er semestre)
solutions (1er semestre)
examen corrigé 2013-2014 (1er semestre)
examen corrigé 2014-2015 (1er semestre)
examen corrigé 2015-2016 (1er semestre)
examen corrigé 2016-2017 (1er semestre)
examen corrigé 2017-2018 (1er semestre)
sujets (2nd semestre)
solutions (2nd semestre)
examen 2013-2014 (2nd semestre)
examen 2014-2015 (2nd semestre)
examen 2015-2016 (2nd semestre)
examen 2016-2017 (2nd semestre)
examen 2017-2018 (2nd semestre)
Exercices de programmation (ECPM 2A)
"Méthode de Hückel étendue"
"Monte Carlo variationnel"
Travaux dirigés de mécanique quantique pour la chimie (L3)
Enoncés (1er semestre)
Solutions (1er semestre)
Vidéos en ligne des TDs de mécanique quantique pour la chimie (L3)
particule confinée sur un segment (partie 1)
particule confinée sur un segment (partie 2)+opérateurs quantiques (partie 1)
Opérateurs quantiques (partie 2) partie 3 partie 4 complément (opérateur Lz)
atome d'hydrogène (partie 1) partie 2
Oscillateur harmonique (partie 1) partie 2
Cours intégrés de chimie quantique (L3) [2019-2020]
Méthode de Hückel
Méthode Hartree-Fock
TD : résolution auto-cohérente des équations de Hartree-Fock dans l'atome d'hélium
[solution]
TD corrigé sur la méthode MP2
“Compléments de chimie moléculaire et spectroscopies” (L3),
introduction à la spectroscopie théorique
Partie 1 : hamiltonien moléculaire et réponse linéaire dépendante du temps [résumé]
[questions générales]
Partie 2 : spectroscopie vibrationnelle et rotationnelle [résumé] [questions générales]
Partie 3 : éléments de théorie de la structure électronique [résumé] [questions générales]
Vidéos en ligne :
Spectroscopie théorique (part1)
Spectroscopie théorique (part2) + spectroscopie nucléaire (part1)
Examens :
examen 2020-2021
examen 2021-2022
Cours intégré sur la liaison chimique (CPES deuxième année)
Approche quantique de la liaison chimique
Approche perturbative de la liaison chimique (complément)
Diagramme des OMs pour CO2
Diagramme des OMs de NH3
Exercices d'introduction à la méthode de Hückel [solution]
examen 2022-2023 (CC1)
examen 2022-2023 (CC2) (solution partielle)
Liaison chimique (L2)
TD1
TD2link1link2link3
TD3 [approche perturbative] [diagrammes des OMs] [diagramme des OMs pour CO2] vidéo (NH3)
TD4 [Diagrammes des OMs]vidéo
TD5 [solution]
Liaison chimique (L2) [2020-2021]
TD1Ecrantages (méthode de Slater)
Notes de cours : mathématiques pour la chimie (L2)
Vecteurs, produit scalaire et produit vectoriel dans R3
Algèbre des matrices réelles (partie 1)
Algèbre des matrices réelles (partie 2)
Résolution d'un système d'équations linéaires
Représentation matricielle d'opérateurs linéaires
Diagonalisation de matrices
Régression linéaire
Introduction aux espaces de Hilbert
Exercices : mathématiques pour la chimie (L2)
Forme matricielle des équations de cinétique chimique (énoncé)
Forme matricielle des équations de cinétique chimique (solution)
Dérivées partielles, intégration et développements (il)limités (avec solution)
Examen corrigé (2015-2016)
TD9
TDs Mathématiques pour la chimie (L2) – vidéos en ligne
Transformations linéaires
Diagonalisation de matrices
Régression linéaire (part1) Régression linéaire (part2)
Examen "type"
Méthodologie scientifique (L1)
TD sur les fonctions (énoncé 2016)
TD sur les fonctions (solution 2016)
TD sur les fonctions (énoncé 2017)
TD sur les fonctions (solution 2017)
