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CHM 631: Electronic Structure (4)

Prerequisites: CHM 633

Review of quantum chemistry – Molecular Schrodinger equation, Born-Oppenheimer approximation, variational principle, many-electron wavefunctions, Hartree-Fock theory and electron correlation.

Some early density-functional theories– Thomas-Fermi model, Slater approximation of Hartree-Fock.

Modern Density-functional theory – Introduction to functionals and functional calculus, Hohenberg-Kohn  theorems, Kohn-Sham approach, meaning and utility of the Kohn-Sham orbitals and eigenvalues, approximate  exchange-correlation functions.

Practical DFT – Introduction to basis sets – localized and periodic basis sets, all-electron versus pseudopotential approximations, self-consistent methods to solve the Kohn-Sham equations. Hellmann-Feynman theorem and computation of forces, computation of electronic and structural properties.

Introduction to a DFT code and some simple examples and case-studies

Suggested Readings :

• W. Koch and M. Holthausen, A chemist’s guide to density-functional theory.
• A. Szabo and N. S. Ostlund., Modern Quantum Chemistry.
• R. Martin, Electronic Structure. R.G. Parr and W. Yang, Density-functional theory of Atoms and Molecules.  

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