2nd Year Course
Theoretical Methods for Chemists
Computational Laboratories
MRes and 4th Year Course
The Theory of Nanoscale Structures: Computer Simulations and Modelling
Slides from Lectures - Autumn Term
- Introduction (pdf, 10.9 MB)
- Classical Molecular Dynamics (pdf, 1.2 MB)
- The Basic Ideas of DFT (pdf,111kB)
- Why does DFT work ? How Good are the Answers (pdf,1.68MB)
- Beyond the Ground State (pdf,46kB)
- Adv. Topic: Magnetism (pdf, 56kB)
- Adv. Topic: Water Adsorbtion on TiO2 (pdf, 1.87MB)
Further Reading
- Revision notes
- NATO Advanced Study Institute Notes on DFT (pdf,1.3MB)
- A. Szabo & N.S. Ostlund, Modern quantum chemistry, Macmillan, New-York, 1982.
- R. Dreizler, E. Gross, Density Functional Theory. (Plenum Press, New York, 1995)
- R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules. (OUP, New York, 1989)
- "Magnetism - Fundamentals", Chapters 7, 8, and 9, Ed. E. du Tremolet de Lacheisserie, D. Gignoux, M. Schlenker, Grenoble Sciences, (Springer, 2005) : NB: Classmark 538MAG in ICL Libraries
Perhaps the best way to learn about molecular dyanamics is to do some simple simulations. The background information and software provided as are a good place to start.
Background
This course assumes a basic familiarity with quantum mechanics as presented in a typical physics or chemistry undergraduate level. The following may be useful background reading.
- RP Feynman, RB. Leighton and M. Sands. The Feynman Lectures on Physics Vol 3, Addison-Wesley (1965)
- PW Atkins and RS Friedman, Molecular Quantum Mechanics, 4th Ed, (OUP, 2004)