Electronic Structure Theory
by Patrick Rinke
Publisher: Fritz Haber Institute 2014
Number of pages: 63
The goal of electonic structure theory is to be predictive. Computational Electronic Structure Theory is an ever-growing field which combines theoretical physics and chemistry with computer science and math. Contents: The Schroedinger Equation; Wave Function based approaches; Density Functional Theory; Green's Function Theory.
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Contents: Electron configuration; Tight binding; Nearly free electron model; Hartree-Fock method; Modern valence bond; Generalized valence bond; Moller-Plesset perturbation theory; Configuration interaction; Coupled cluster; etc.
by Ursula Röthlisberger, Ivano Tavernelli - EPFL
The text introduces the basic notions of computational quantum chemistry, which allow to explore reaction mechanisms and explain observations of laboratory reactions. Methods for quantum chemistry can also be applied to solid state physics problems.
by Patrick Rinke - Fritz Haber Institute
The ever growing field of Computational electronic structure theory combines theoretical physics and chemistry, math and computer science. The goal is to have a theory that accurately and reliably predicts material properties from first principles.
by Carl J. Ballhausen, Harry B. Gray - Benjamin-Cummings Publishing Co.
An introduction to molecular electronic structural theory, concentrating on the description of ground state electronic structures - the principles of chemical bonding in molecules. Familiarity with differential and integral calculus is required.