SoSe 18: Electronic Structure Methods and Applications
Ana-Nicoleta Bondar
Kommentar
The lecture aims to give a rigorous discussion of modern electronic structure methods and their applications in computational physics and quantum chemistry. We will derive the Hartree Fock equation and discuss practical aspects of the Hartree Fock method and the choice of basis sets.
We will then move on to discussing configuration interaction, multireference methods, perturbation theory, density functional theory, semi-empirical, and combined quantum mechanical/molecular mechanical methods.
The lecture is accompanied by a seminar that includes solving theory exercises and practical computer work using the Gaussian software.
Practical computer work will include computations on systems such as water clusters, ions in water, and conjugated polyene systems.
Schließen13 Termine
Regelmäßige Termine der Lehrveranstaltung