Understanding Quantum Chemistry

Course manual 2017/2018

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 edition, F. Jensen, Wiley (2007). Chapters 4, (6,) 10.

Other

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

Objectives

Understanding Quantum Chemistry will familiarize students with various Theoretical Chemistry techniques and their applications. The course is one of the choice courses for master students in the master in Chemistry and is compulsory for students in the ATOSIM program, but is also open for participation by students of other disciplines.

Knowledge and skills to be attained
The student:
• can construct model wave functions for the calculation of atomic and molecular electronic structure.
• can describe and explain methods of quantum chemistry: the Hartree–Fock method, Wave Function based Electron Correlation methods, Density Functional Theory
• can describe the different forms of time-independent perturbation theory (degenerate/nondegenerate) that are used to give a qualitative description of the influence of electromagnetic fields on atoms and molecules.
• can apply computer programs to optimize molecular structures and compute molecular properties.

Teaching methods

• Lecture
• Seminar
• Computer lab session/practical training

Learning activities

Attendance

The programme does not have requirements concerning attendance (OER-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.uva.nl/plagiarism

Course structure

Timetable

The schedule for this course is published on DataNose.

Contact information

Coordinator

• prof. dr. L. Visscher

k.j.h.giesbertz@vu.nl