Learning objectives
The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electrons problem. A variety of ways to incorporate electron correlation are discussed. These techniques are applied to calculate the reactivity, spectroscopic and response properties of chemical systems.
Prerequisites
Basic knowledge quantum mechanics.
Course unit content
The molecular Hamiltonian and the electronic problem.
Many electrons wave functions and operators
The spin and the permutational symmetry
The electronic distribution functions
The theory of the self-consistent field (Hartree-Fock)
The method of the Configurations interaction
The couple cluster theory
The Density Functional Theory
Small terms in the Hamiltonian. Molecular static properties
Molecular dynamic properties and response theory
Molecular interactions
Full programme
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Bibliography
R. McWeeny, “Methods of Molecular Quantum Mechanics”, Academic Press, 1989.
A. Szabo, N. S. Ostlund, “ Modern Quantum Chemistry”, Dover, 1996
Teaching methods
Oral lesson
Assessment methods and criteria
Oral examination
Other information
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