Computational methods in molecular quantum mechanics
Summary
This course will discuss the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory will be covered. An introduction to simulating nuclear quantum effects for adiabatic and non adiabatic dynamics will be provided.
Content
Short repetition
Introduction to classical molecular dynamics simulations for molecular systems
Density Functional theory, basic theorems
Advanced topics
Time dependent Schroedinger equation for a system of nuclei and electrons. The coupled channels equation
Integration methods for first principles molecular dynamics with classical ions.
Adiabatic and non adiabatic molecular dynamics: approximate methods for numerical solution
Nuclear quantum effects.
Keywords
simulation and modelling of materials
quantum systems
Learning Prerequisites
Required courses
Basic quantum mechanics
Important concepts to start the course
Basic concepts of quantum mechanics
Basic knowledge of a programming language (one or more beteween C, Fortran, Matlab, Phyton)
Learning Outcomes
By the end of the course, the student must be able to:
- Discuss basic equations for quantum evolution of nuclei and electrons
- Decide which theoretical method is more appropriate to perform quantum molecular dynamics simulations
- Prove the basic theorems of DFT
- Interpret input and output of typical community codes for classical and ab initio molecular dynamics
- Justify the selection of a computational scheme for the solution of a given problem on excited state dynamics
- Derive different solutions for the combined electron-nuclear dynamics
- Discuss the evolution of the different electronic structure methods for electronic excited states
- Assess / Evaluate the range of application of different approximate methods for excited states quantum molecular dynamics
- Implement simple exact or approximate quantum dynamical schemes in simple codes developed for the course
Transversal skills
- Use a work methodology appropriate to the task.
- Make an oral presentation.
- Plan and carry out activities in a way which makes optimal use of available time and other resources.
- Evaluate one's own performance in the team, receive and respond appropriately to feedback.
- Summarize an article or a technical report.
Teaching methods
Blackboard and coding excercises
Expected student activities
Weakly summary (three point bullet list) of lecture material + question
Development (in team) of small research project, computational or based on literature
Oral presentation of research project
Assessment methods
1/4 Evaluation of weakly summaries
1/2 Development and presentation of research project
1/4 Oral exam on course topics
Supervision
| Office hours | Yes |
| Assistants | Yes |
| Others | Office hours to be determined by appointment via email |
Resources
Bibliography
- D. J. Tannor, «Introduction to quantum mechanics. A time-dependent prospective», Univ. Science Books.
- D. Marx, J. Hutter, «Ab-inito molecular dynamics », Cambridge University Press
and lecture notes.
Ressources en bibliothèque
- Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods / Marx
- Introduction to quantum mechanics / Tannor
Notes/Handbook
Lecture notes and software material
Moodle Link
In the programs
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: Oral (winter session)
- Subject examined: Computational methods in molecular quantum mechanics
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: optional