Understanding Quantum Chemistry

Course manual 2022/2023

Course content

The course builds on the concepts that were introduced in the Quantum Theory course. The emphasis lies mainly on the structure and spectra of isolated molecules but it is also possible to apply the methods treated to condensed phase systems.
The course starts with the Hartree–Fock approach and the interpretation of the resulting wave function and energies. This is followed by a derivation of the theorems of Hohenberg and Kohn, and the Kohn–Sham equations which form the basis for Density Functional Theory, the most widely applied electronic structure theory. Development of exchange-correlation functionals and the validation thereof will be discussed in some detail. Next, alternative approaches to electron correlation that go beyond the single determinant ansatz of HF and DFT are treated: Configuration Interaction, Møller-Plesset perturbation theory and Coupled Cluster wave function expansions. Finally, the principles needed for calculation of molecular properties via response theory are treated. Parallel to the lecture sessions students learn to apply modern electronic structure software via hands-on examples.

Study materials

Literature

• Molecular Quantum Mechanics, P.W. Atkins & R.S. Friedman, Oxford University Press. Preferably 5th edition, but the 4th edition also suffices. Chapters 9, 10, 11, 12, 13.

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

Other

• Hartree–Fock & Density Functional Theory (lecture notes)

• Introduction to wave function-based electronic structure methods and molecular properties (lecture notes)

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 lectures interactive and  allow for extensive discussion about the concepts of the methods and the derivation of working equations.

For the exercise classes a good preparation by the students is essential as derivations can be tough and some steps are typically not mastered at the first try.  With good preparation we can focus on how such difficult steps can be taken and go deeper into the  strengths and weaknesses of the different quantum chemical methods.

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

k.j.h.giesbertz@vu.nl