For the quantum chemistry part:
The students are introduced to advanced concepts and methods of theoretical chemistry and finally to computer modeling and simulations, including links with various computer algorithms. A key aspect of the course is to allow students to understand the role of the input parameters necessary for the calculations. Some specific issues that are treated in the course are the determination of molecular and bulk properties, of molecular reactivities, as well as aspects of electron correlation.
For the molecular modelling part:
understand the basic concepts of force fields;
become familiar with Monte Carlo and molecular dynamics techniques;
become familiar with simulation techniques used to calculate free energies;
be able to understand the terminology used in scientific articles on these topics;
be able to critically assess a simulation protocol;
be able to propose an appropriate simulation protocol to model a problem in physical chemistry.
The students are introduced to advanced concepts and methods of theoretical chemistry and finally to computer modeling and simulations, including links with various computer algorithms. A key aspect of the course is to allow students to understand the role of the input parameters necessary for the calculations. Some specific issues that are treated in the course are the determination of molecular and bulk properties, of molecular reactivities, as well as aspects of electron correlation.
Y. Olivier
1. Introduction to computer simulations
2.Total Energy
3. Molecular models and simulations
4. Intermolecular interaction potential
5. Atomistic potential – Force field
6. Simulations techniques
7. Molecular Dynamics in practice
8. Observables
9. Computing Free Energy / Entropy
B. Champagne
Density functional theory
1. Introduction and densities within wavefunctionapproaches
2. The Thomas-Fermi model
3. The Hohenberg and Kohn theorems
4. The Kohn-Sham approach
4.A. Kohn-Sham equation
4.B. XC functionals and their performance for determining geometries, vibrational spectra, optical properties, interaction energies
4.C. Self-Interaction
4.D. Conceptual DFT
Time-Dependent Density functional theory
5.A. TDDFT equations
5.B. Approximate TDDFT schemes
5.C. GW and BSE methods
5.D. Simulating UV/vis absorption and CD spectra
Y. Olivier
1. Introduction to computer simulations
2.Total Energy
3. Molecular models and simulations
4. Intermolecular interaction potential
5. Atomistic potential – Force field
6. Simulations techniques
7. Molecular Dynamics in practice
8. Observables
9. Computing Free Energy / Entropy
B. Champagne
Density functional theory
1. Introduction and densities within wavefunctionapproaches
2. The Thomas-Fermi model
3. The Hohenberg and Kohn theorems
4. The Kohn-Sham approach
4.A. Kohn-Sham equation
4.B. XC functionals and their performance for determining geometries, vibrational spectra, optical properties, interaction energies
4.C. Self-Interaction
4.D. Conceptual DFT
Time-Dependent Density functional theory
5.A. TDDFT equations
5.B. Approximate TDDFT schemes
5.C. GW and BSE methods
5.D. Simulating UV/vis absorption and CD spectra
The various methods for predicting and interpreting molecular properties will be implemented using quantum chemistry codes, most notably the GAMESS code (http://www.msg.chem.iastate.edu/gamess/). Simple examples will be provided to illustrate the successive lectures. Ref. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, Chem. 14, 1347 (1993) and Gaussian16.
Various techniques covered in the "Molecular Modeling" course are illustrated during the practical lab sessions (TPs).
For the molecular modeling section:
Presentation of the content by the teacher to the class.
Two practical lab sessions will be conducted, covering the key concepts discussed in the course
For the quantum chemistry part, the course is divided into three sections:
A) The presentation of the content (by the teacher), 1°) highlighting the essential aspects of DFT and TDDFT 2°) pointing out their strengths and weaknesses in the context of selected applications.
B) For each chapter, simple exercises will be proposed and their solutions will be possible by using the computing resources of the PTCI.
C) The realization of a mini-project, calling for the application of DFT/TDDFT
For the Molecular Modeling part, the evaluation method may consist of a written exam followed by an oral exam, covering the cotent of all the lectures. The evaluation also includes the practical lab sessions (questions, presentations, calculations to be performed, etc.). The practical lab sessions mark includes the oral evaluation, the quality of the written report, as well as the involvement during the sessions.
No exemption from lab sessions will be granted if, among other reasons, the grade is below average and/or if the exam was not taken.
For the quantum chemistry part,
1°) 1/3 for an oral presentation (10 minutes, 10 slides Max) at the end of the semester about a critical reading of a scientific publication on DFT/TDDFT
2°) 2/3 for the written exam on the essential aspects of DFT and TDDFT, followed by a oral discussion (Questions will be asked on the methodological DFT and TDDFT aspects).
The final grade is the arithmetic average between the "Quantum Chemistry" and "Molecular Modeling" parts. If either grade is below 10/20, the final grade will be capped at 9/20.
Failure to submit the required reports or to complete any part of the overall exam assessment will result in a grade of 0/20.
A. Szabo and N.S. Ostlund, Modern Quantum Chemistry (MacMillan, New York), (1982). R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, (Oxford University Press, Oxford, 1989). R. McWeeny, Methods of Molecular Quantum Mechanics, (Academic, San Diego, 1992). W. Koch and M.C. Holthausen, A Chemist's Guide to Density Functional Theory, (Wiley-VCH, Weinheim, 2001).
A. Leach Molecular Modelling: Principles and Applications 2nd Edition (Pearson Education (US))
| Training | Study programme | Block | Credits | Mandatory |
|---|---|---|---|---|
| Master in Physics | Finalité didactique | 1 | 6 | No |
| Master in Chemistry | Standard | 1 | 6 | Yes |
| Master in Chemistry | Finalité approfondie | 1 | 6 | Yes |
| Master in Chemistry | Standard | 1 | 6 | No |
| Master in Physics | Finalité spécialisée en physique et data | 1 | 6 | No |
| Master in Chemistry | Finalité didactique | 1 | 6 | Yes |
| Master in Physics | Standard | 1 | 6 | No |
| Master in Chemistry | Finalité spécialisée en chimie en entreprise | 1 | 6 | Yes |
| Master in Physics | Finalité spécialisée en physique du vivant | 1 | 6 | No |
| Master in Physics | Finalité approfondie | 1 | 6 | No |
| Advanced Master in Nanotechnology | Standard | 1 | 6 | No |
| Master in Physics | Finalité didactique | 2 | 6 | No |
| Master in Physics | Finalité spécialisée en physique et data | 2 | 6 | No |
| Master in Physics | Finalité spécialisée en physique du vivant | 2 | 6 | No |
| Master in Physics | Finalité approfondie | 2 | 6 | No |