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
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)