Introduction to Electronic Structure Methods
by Ursula Röthlisberger, Ivano Tavernelli
Publisher: EPFL 2011
Number of pages: 118
The main target of this course is to introduce 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.
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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.
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From the table of contents: theory of the electronic ground state; screening and electrostatics; formal linear response theory; electron gas results; pseudopotential perturbation theory; ground state of periodic solids; lattice dynamics.
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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.
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