Undergrdatuate Chemistry : 2^nd Courses

Theoretical Methods for Chemists

Computational Laboratories

• The Thermal Expansion of MgO
• The Electronic Structure of Molecules, Polymers, Surfaces and Solids
• The Symmetry of Molecules

Master of Research in Nanomaterials (MRes) and Undegraduate Chemistry 4^th Year Courses

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)

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

• 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)

Miscellaneous Course Notes

Fourier Series and Fourier Transforms

• An introduction to Fourier series and transforms (pdf, 148kB)
• An application to crystallography (pdf, 116kB)

2^2nd Year Course

Theoretical Methods for Chemists

• Course Summary (pdf, 125 kB)

Lecture Notes:

Autumn Term: Linear Algebra, LCAO, Matrices and Symmetry

• Lecture 1: Linear Equations and Determinants (pdf, 162kB)
• Lecture 2: LCAO and Chemical Bonding (pdf, 154kB)
• Lecture 3: Larger Molecules and Matrices (pdf, 108kB)
• Lecture 4: Symmetry (pdf, 67kB)

Spring Term: Sequences and series

• Lecture 4: AP's and GP's (pdf, 103kB)
• Lecture 5: Harmonic and Alternating Harmonic Series (pdf, 97kB)
• Lecture 6: Series Expansions (pdf, 107kB)
• Lecture 7: Vibrations in periodic solids (pdf, 150kB)

Problem Sheets

• Problem Sheet 1 : Linear Algebra (pdf, 75 kB)
• Problem Sheet 2 : Series and Thermodynamics (pdf, 79 kB)

Problem Classes

• Problem Class 1: Vibrational free energy (pdf, 132 kB)
• Problem Class 2: The harmonic expansion (pdf, 81 kB)