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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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 Jurg Hutter - University of Zurich
Contents: Basic Quantum Mechanics; Basic Mathematical Review; Molecular Hamiltonian; Two-Electron Systems and Spin; Hartree-Fock Approximation; Molecular Orbital Theory; Correlation Energy; Coupled Cluster Approaches; and more.
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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.
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