2nd Year Course

Theoretical Methods for Chemists

Computational Laboratories

• The Thermal Expansion of MgO
• The Symmetry of Molecules

---

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 The Molecular Workbench 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)