Prof. Rocco Martinazzo, Prof. Michele Ceotto
ECTS Credits: 6, Code: F5Y1
 Introduction
 Linear algebra. Dirac notation. Timedependent Schrodinger equation (TDSE). Variational principles and perturbation theory.
 Separation of electronic and nuclear motions
 Born–Oppenheimer approximation. Adiabatic and diabatic states.
 Wavefunction methods for electrons
 The N–electron problem. Orbitals and Slater determinants. Basis functions. HartreeFock approximation. Electron correlation: configuration interaction and perturbative approaches.
 Density Functional Theory for electrons
 Hohenberg–Kohn theorems. Kohn–Sham equations. Density functionals. Pseudopotentials. Applications.
 Chemical reaction theory
 Collision theory in classical and quantum mechanics. Scattering operators. Numerical solution of the TDSE.
Feynman's path integrals. Semiclassical theory. Transition state theory. Brownian motion and Langevin equation. Kramers theory.
 Reference Books

 A. Szabo and N.S. Ostlund, Modern Theoretical Chemistry, Mc GrawHill Inc., New York, 1989
 R. G. Parr and Yang, Density–Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989
 D. Tannor, Introduction to Quantum Mechanics: A Time–Dependent Perspective, University Science Books, Sausalito, CA, 2007
 Further readings

 A. Messiah, Quantum mechanics, Dover Publications, New York, 2000
 R.D. Levine, Molecular Reaction Dynamics, Cambridge University Press, Cambridge, 2005