cod. 1000614

Academic year 2010/11
1° year of course - Second semester
Academic discipline
Chimica fisica (CHIM/02)
Discipline chimiche inorganiche e chimico-fisiche
Type of training activity
48 hours
of face-to-face activities
6 credits
course unit
in - - -

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.


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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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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