Level 2: Quantum concepts
This is the first course in the Theoretical Chemistry Unit. Lectures and additional course materials will appear here.
Lectures
- Lecture 1: Molecules
- Lecture 2: The potential energy surface
- Lecture 3: The Schrödinger equation
- Lecture 4: Quantum mechanics of electrons
- Lecture 5: Approximations
- Lecture 6: Quantum mechanics of nuclei
Further information can be found on the DLM (internal only).
Level 4: Advanced electronic structure theory
A course on density functional theory (DFT) aimed at equipping
chemists with a sufficiently deep understanding of the method
that they can use it 'safely' and can critically assess applications
of DFT in the literature.
Lectures
- Lecture 1: DFT in chemistry
- Lecture 2: How DFT works: background
- Lecture 3: How DFT works: Kohn-Sham theory
- Lecture 4: How DFT works: approximate functionals
- Lecture 5: Where DFT goes wrong
- Lecture 6: Strengths of DFT
Related courses
Level 3: Molecular electronic structure, Dr J N HarveyBooks
- A Chemist's Guide to DFT; W Koch and M C Holthausen (Wiley, Weinheim, 2001)
- European Summerschool in Quantum Chemistry; B O Roos and P-O Widmark
(eds)
(Lund University, 2000). Book II, part X: DFT, N C Handy - DFT of Atoms and Molecules; R G Parr and W Yang (OUP, New York, 1989)
- Introduction to Computational Chemistry; F Jensen (Wiley, Chichester, 1998)
Extra resources
- Glossary of all mathematical symbols and acronyms used in the course