Learning outcomes of the course unit
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.
Basic knowledge of molecular quantum mechanics.
Course contents summary
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
R. McWeeny, “Methods of MOlecularQuantum Mechanics”, Academic Press, 1989.
A. Szabo, N. S. Ostlund, “ ModernQuantum Chemistry”, Dover, 1996