Understanding Quantum Chemistry

Course manual 2021/2022

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)

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

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

Inspection of assessed work

Contact the course coordinator to make an appointment for inspection.

Assignments

Exercises from Atkins & Friedman will be used and augmented by hand-outs.

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

Contact information

Coordinator

• prof. dr. L. Visscher

k.j.h.giesbertz@vu.nl