Skip to main content
Till KTH:s startsida Till KTH:s startsida

CB2070 Molecular Quantum Mechanics 7.5 credits

The course aims to provide fundamental knowledge and introduce selected tools needed to perform quantum mechanical calculations at the molecular level. It addresses students in physics and applied mathematics as well as mathematical- and physical-oriented chemists. It primarily addresses students with a basic understanding of quantum mechanics.

Choose semester and course offering

Choose semester and course offering to see current information and more about the course, such as course syllabus, study period, and application information.

Application

For course offering

Spring 2025 Start 14 Jan 2025 programme students

Application code

60698

Headings with content from the Course syllabus CB2070 (Autumn 2021–) are denoted with an asterisk ( )

Content and learning outcomes

Course contents

Hamiltonian operators, Pauli principle, Born–Oppenheimer approximation, potential energy surfaces, electronic structure theory, wave functions, electron densities, molecular orbitals, Slater determinants, Hartree–Fock, orbital energy and Koopmans’ theorem, group theory and symmetry, spin for many-electron systems, electron correlation, configuration interaction, Møller–Plesset perturbation theory. 

Intended learning outcomes

The course aims to provide fundamental knowledge and introduce selected tools needed to perform quantum mechanical calculations at the molecular level. It addresses students in physics and applied mathematics as well as mathematical- and physical-oriented chemists. It primarily addresses students with a basic understanding of quantum mechanics.

After completed course you should be able to:

  • form and use wave functions and operators for many-electron systems
  • characterise the symmetry of wave functions and thereby understand spectroscopic selection rules
  • explain strong covalent bonds in terms of wave functions
  • explain the correlated motions of electrons
  • perform calculations of approximate wave functions with help of computers

Literature and preparations

Specific prerequisites

Completed course in Quantum Mechanics

Recommended prerequisites

No information inserted

Equipment

No information inserted

Literature

No information inserted

Examination and completion

If the course is discontinued, students may request to be examined during the following two academic years.

Grading scale

A, B, C, D, E, FX, F

Examination

  • LAB1 - Laboratory work, 2.5 credits, grading scale: P, F
  • TEN1 - Written exam, 5.0 credits, grading scale: A, B, C, D, E, FX, F

Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.

The examiner may apply another examination format when re-examining individual students.

The examiner, in consultation with the KTH Disability Coordinator (Funka), decides on any adapted examination for students with documented permanent impairment.

In group exercises, all group members share a collective responsibility for the work.

Laboration reports can be complemented

Opportunity to complete the requirements via supplementary examination

No information inserted

Opportunity to raise an approved grade via renewed examination

No information inserted

Examiner

Ethical approach

  • All members of a group are responsible for the group's work.
  • In any assessment, every student shall honestly disclose any help received and sources used.
  • In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.

Further information

Course room in Canvas

Registered students find further information about the implementation of the course in the course room in Canvas. A link to the course room can be found under the tab Studies in the Personal menu at the start of the course.

Offered by

Main field of study

Engineering Physics

Education cycle

Second cycle

Add-on studies

No information inserted