e-books in Electronic Structure Theory category
by Patrick Rinke - Fritz Haber Institute , 2014
Computational Electronic Structure Theory is a field which combines theoretical physics and chemistry with computer science and math. Contents: Schroedinger Equation; Wave Function based approaches; Density Functional Theory; Green's Function Theory.
(2969 views)
by Peter E. BlĂ¶chl - TU Clausthal , 2013
This book provides an introduction into the quantum mechanics of the interacting electron gas. It aims at students at the graduate level, that already have a good understanding on one-particle quantum mechanics. My aim is to include all proofs ...
(5291 views)
- Wikipedia , 2014
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.
(6692 views)
by Ursula RĂ¶thlisberger, Ivano Tavernelli - EPFL , 2011
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.
(6440 views)
by David Sherrill, et al. - Georgia Tech , 2002
From the table of contents: Intro to Electronic Structure Theory; Integral Notation and Hartree-Fock MO Theory; Basis Sets; Configuration Interaction; Density Functional Theory; Many-body Perturbation Theory; Coupled-cluster Theory.
(6244 views)
by Raffaele Resta , 1996
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.
(6385 views)
by Raffaele Resta - University of Trieste , 2012
From the table of contents: Introduction; Early discoveries; Berry-ology (geometry in nonrelativistic quantum mechanics); Manifestations of the Berry phase; Modern theory of polarization; Quantum metric and the theory of the insulating state.
(6696 views)
by Patrick Rinke - Fritz Haber Institute , 2011
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.
(7510 views)
by Jurg Hutter - University of Zurich , 2005
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.
(8300 views)
by Carl J. Ballhausen, Harry B. Gray - Benjamin-Cummings Publishing Co. , 1980
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.
(12486 views)