Understanding Quantum Chemistry

Course manual 2025/2026

Course content

The course builds on the concepts introduced in the Quantum Theory course and guides you through the ideas that form the basis for the quantum chemistry methods and software that are now widely used throughout chemistry. To do we first discuss two mathematical concepts are fundamental to the way we solve the Schrödinger equation for molecular systems: Hilbert spaces and the variational method. We then turn to electronic wave functions and consider the conditions that an exact wave function should obey. With these insights we are then equipped to see how quantum chemistry actually works in practice.

We thereby start with one of the oldest methods, the Hartree–Fock method and consider the ways to obtain Hartree-Fock wave functions and how  to interpret the resulting orbitals and energies. We then turn to the most widely applied electronic structure theory, Kohn–Sham Density Functional Theory (DFT) and discuss how this differs from Hartree-Fock and what are the ideas behind the many different density functional approximations that one can nowadays choose from. While  DFT is often accurate enough, one would like to be able to more closely approach the exact solution of the Schrödinger equation. We will discuss three mainstream approaches to do so: many-body perturbation theory, configuration interaction and coupled cluster theory. As one is typically not only interested in the electronic energy, but also in molecular properties and spectra, we also consider how  response theory can be used to compute how a molecule reacts to external stimuli (for instance by placing it an electric or magnetic field or by shining light on it by a laser).

Study materials

Literature

• Introduction to Computational Chemistry 2nd or 3rd edition, F. Jensen, Wiley. Chapters 4, (6,) 10 (ed.2) or 11 (ed. 3).

Syllabus

• Lecture notes will be provided , containing the material that is discussed as well as suggestions for further reading.

   

Objectives

• Understand the principles of electronic structure methods employed in computational chemistry and physics.
• Be able to derive working equations for quantum chemical methods.
• Be able to apply quantum chemical methods to model molecular systems.
• Critically assess strengths and weaknesses of commonly employed methods such as Density Functional Theory, Configuration Interaction and Coupled Cluster theory.

Teaching methods

• Lecture
• Seminar
• Computer lab session/practical training
• Self-study

Typically the group is small enough to make the course interactive and  allow for extensive discussion about the concepts of the methods and the derivation of working equations. While the schedule lists separate lectures and exercise classes, we will in practice mix the two, giving you opportunity to work out small exercises during the class and discuss the concepts that are introduced.  

Learning activities

Attendance

This programme does not have requirements concerning attendance (TER part B).

Additional requirements for this course:

Required prior knowledge
Bachelor level: Computational Chemistry
Master level: Quantum Theory of Molecules and Matter

Assessment

The mark is fully determined by the final written exam. This is a closed book exam, only use of scrap paper and a simple calculator (usually superfluous as no extensive calculations will be asked) is allowed.

Inspection of assessed work

Contact the course coordinator to make an appointment for inspection.

Assignments

Exercises are given in the lectures notes and/or via Canvas. 

Fraud and plagiarism

The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl

Course structure

Contact information

Coordinator

• prof. dr. L. Visscher

Teachers

a.t.l.foerster@vu.nl

a.i.pausch@vu.nl