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 of molecular quantum mechanics.
Course unit content
The molecular Hamiltonian and the electronic problem.<br />
<br />
Many electrons wave functions and operators<br />
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The spin and the permutational symmetry<br />
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The electronic distribution functions<br />
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The theory of the self-consistent field (Hartree-Fock)<br />
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The method of the Configurations interaction<br />
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The couple cluster theory<br />
<br />
The Density Functional Theory<br />
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Small terms in the Hamiltonian. Molecular static properties<br />
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Molecular dynamic properties and response theory<br />
<br />
Molecular interactions
Full programme
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Bibliography
R. McWeeny, “Methods of MOlecularQuantum Mechanics”, Academic Press, 1989.<br />
A. Szabo, N. S. Ostlund, “ ModernQuantum Chemistry”, Dover, 1996
Teaching methods
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Assessment methods and criteria
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Other information
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