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

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

• Molecular modelling / Leach
• Modern quantum chemistry / Szabo

Ressources en bibliothèque

• Molecular modelling / Leach
• Modern quantum chemistry / Szabo

Moodle Link

• https://go.epfl.ch/CH-353