Methods Of Electronic Structure




Courses with significant overlap with this course:

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Prerequisites:Chemical Bonding (CHM621) for CHM students. By instructor consent for other department students.

Course Contents

  1. Hartree-Fock (HF) Theory
    Born-Oppenheimer approximation, Postulate of antisymmetry, Slater determinants, Slater-Condon rules for matrix elements, Hartree-Fock equations, Koopmans’ and Brillouin’s theorem, Roothaan equations, basis sets, computational aspects: direct and semi-direct methods, Molecular properties, UHF method, Pople-Nesbet equations, limitations of HF theory, MP2 method as a perturbation correction to the HF theory. (10L)

  2. Configuration Interaction (CI) Method
    Multi-configuration wave function, full CI matrix, singly and doubly excited CI, illustrations of CI calculations on small atoms/molecules, Natural orbitals, Truncated CI and size-consistency, introduction to coupled cluster theory. (12L)

  3. Density Functional Theory (DFT)
    Introduction to electron density and functionals, Hohenberg Kohn Theorems, N- and V- representibility, Levy Functional, Kohn-Sham equations, Electronegativity and hardness in DFT. Discussion of some exchange-correlation functionals, applications. (10L)

  4. Demonstrations, Hands on Sessions and short projects with standard Electronic Structure Programs. (10L)



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  • Modern Quantum Chemistry, A. Szabo and N. L. Ostlund, Dover, New York (1996).

  • Density Functional Theory of Atoms and Molecules, R. G. Parr and W. Yang, Oxford University Press, Oxford (1986).

  • Exploring Chemistry with Electronic Structure Methods, J. B. Foresman and A. Frisch, Gaussian, Inc. Pittsburgh (1996).

  • A Chemist’s Guide to Density Functional Theory, W. Koch and M. C. Holthausen, Wiley-VCH, Weinheim (2001).

  • Molecular Electronic Structure Theory, T. Helgakar, J. Olsen and  P. Jorgensen, Wiley, New York (2013).



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