Introduction to electronic structure methods
Summary
Repetition of the basic concepts of quantum mechanics and main numerical algorithms used for practical implementions. Basic principles of electronic structure methods:Hartree-Fock, many body perturbation theory, configuration interaction, coupled-cluster theory, density functional theory.
Content
Short repetition of the basic concepts of quantum mechanics and the main numerical algorithms used for practical implementions. Basic principles of electronic structure methods: Hartree-Fock, many body perturbation theory, configuration interaction, coupled-cluster theory, density functional theory. Overview of computational molecular modelling techniques.
Application of these techniques in a practical research project.
Learning Outcomes
By the end of the course, the student must be able to:
- Manage basic theoretical concepts of electronic structure methods-
- Carry out simple electronic structure calculations.
- Manage basic theoretical concepts of electronic structure methods-
- Carry out simple electronic structure calculations.
Transversal skills
- 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.
- Make an oral presentation.
- Write a scientific or technical report.
Teaching methods
Ex cathedra and exercices on computers
Assessment methods
Ongoing controls as follow:
1/3 of final grade = 1 written exam in the middle of the semester
1/3 of final grade = 1 oral exam at the end of the semester
1/3 of final grade = average of the grades obtained on the weekly reports and questions asked on these reports.
Resources
Bibliography
Ressources en bibliothèque
Moodle Link
In the programs
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: mandatory
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional
- Semester: Fall
- Exam form: During the semester (winter session)
- Subject examined: Introduction to electronic structure methods
- Courses: 2 Hour(s) per week x 14 weeks
- Exercises: 2 Hour(s) per week x 14 weeks
- Type: optional