Computational Electronic Structure Theory
by Patrick Rinke
Publisher: Fritz Haber Institute 2011
Number of pages: 66
The ever growing field of Computational electronic structure theory combines theoretical physics and chemistry, math and computer science. The overall goal is to have a theory that accurately and reliably predicts material properties from first principles.
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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.
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 Raffaele Resta
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.
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.