Introduction to electronic structure methods

CH-353 / 4 credits

Teacher: Röthlisberger Ursula

Language: English

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

Reference week

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