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Book
Hartree-Fock-Slater method for materials science : the DV-X alpha method for design and characterization of materials
Authors: --- ---
ISSN: 0933033X ISBN: 1280461098 9786610461097 3540312978 Year: 2006 Volume: 84 Publisher: Berlin ; New York : Springer,

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Abstract

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectrallline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Quantum theory of the electron liquid
Authors: ---
ISBN: 9780511619915 9780521821124 9780521527965 051161991X 9780511410260 0511410263 0521821126 0521821126 0521527961 1107174457 1281717398 9786611717391 0511409729 0511408390 0511407629 0511409206 Year: 2005 Publisher: Cambridge Cambridge University Press

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Modern electronic devices and novel materials often derive their extraordinary properties from the intriguing, complex behavior of large numbers of electrons forming what is known as an electron liquid. This book provides an in-depth introduction to the physics of the interacting electron liquid in a broad variety of systems, including metals, semiconductors, artificial nano-structures, atoms and molecules. One, two and three dimensional systems are treated separately and in parallel. Different phases of the electron liquid, from the Landau Fermi liquid to the Wigner crystal, from the Luttinger liquid to the quantum Hall liquid are extensively discussed. Both static and time-dependent density functional theory are presented in detail. Although the emphasis is on the development of the basic physical ideas and on a critical discussion of the most useful approximations, the formal derivation of the results is highly detailed and based on the simplest, most direct methods.

Electronic structure calculations for solids and molecules
Author:
ISBN: 9780521815918 0521815916 9780511755613 9780511648311 0511648316 0511190875 9780511190872 0511190557 9780511190551 0511189915 9780511189913 0511755619 051156175X 9780511561757 1107159229 Year: 2006 Publisher: Cambridge Cambridge University Press

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Abstract

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.


Book
Self-Consistent Methods for Composites : Vol.2: Wave Propagation in Heterogeneous Materials
Authors: ---
ISBN: 9048176948 1281141593 1402069685 9786611141592 1402066643 1402066635 1402069677 Year: 2008 Publisher: Dordrecht : Springer Netherlands : Imprint: Springer,

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The book is dedicated to the application of self-consistent methods to the solution of static and dynamic problems of the mechanics and physics of composite materials. The effective elastic, electric, dielectric, thermo-conductive and other properties of composite materials reinforced by ellipsoidal, spherical multi-layered inclusions, thin hard and soft inclusions, short fibers and unidirected multi-layered fibers are considered. Explicit formulas and efficient computational algorithms for the calculation of the effective properties of the composites are presented and analyzed. The method of the effective medium and the method of the effective field are developed for the calculation of the phase velocities and attenuation of the mean (coherent) wave fields propagating in the composites. The predictions of the methods are compared with experimental data and exact solutions for the composites with periodical microstructures. The book may be useful for material engineers creating new composite materials and scholars who work on the theory of composite and non-homogeneous media.

Keywords

Self-consistent field theory. --- Inhomogeneous materials. --- Composite materials. --- Engineering mathematics. --- Composite materials --- Inhomogeneous materials --- Mechanical properties. --- Engineering --- Engineering analysis --- Mathematical analysis --- Composites (Materials) --- Multiphase materials --- Reinforced solids --- Solids, Reinforced --- Two phase materials --- Materials --- Heterogeneous materials --- Inhomogeneous media --- Media, Inhomogeneous --- Matter --- SCF theory --- Self consistent field method --- Self consistent fields --- Field theory (Physics) --- Molecular orbitals --- Mathematics --- Materials. --- Mechanics. --- Mechanics, Applied. --- Surfaces (Physics). --- Materials Science, general. --- Solid Mechanics. --- Structural Materials. --- Ceramics, Glass, Composites, Natural Materials. --- Characterization and Evaluation of Materials. --- Classical Electrodynamics. --- Physics --- Surface chemistry --- Surfaces (Technology) --- Applied mechanics --- Engineering, Mechanical --- Engineering mathematics --- Classical mechanics --- Newtonian mechanics --- Dynamics --- Quantum theory --- Engineering materials --- Industrial materials --- Engineering design --- Manufacturing processes --- Materials science. --- Structural materials. --- Ceramics. --- Glass. --- Composites (Materials). --- Optics. --- Electrodynamics. --- Light --- Amorphous substances --- Ceramics --- Glazing --- Ceramic technology --- Industrial ceramics --- Keramics --- Building materials --- Chemistry, Technical --- Clay --- Architectural materials --- Architecture --- Building --- Building supplies --- Buildings --- Construction materials --- Structural materials --- Material science --- Physical sciences

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