Local Density Theory Of Polarizability
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Local Density Theory Of Polarizability
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Author : Gerald D. Mahan
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Local Density Theory Of Polarizability written by Gerald D. Mahan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
During the past decade the theoretical physics community has learned how to evaluate accurately polarizabilities and susceptibilities for many-electron systems such as atoms, solids, and liquids. The most accurate numerical technique employs a method often called the Time-Dependent Local Density Approximation, which is abbreviated TDLDA. The present volume is a review of recent research on the theory of po larizabilities and susceptibilities. Both authors have been doing these cal culations. However, this review surveys the entire field, summarizing the research of many contributors. The application of an external field, either ac or de, will induce a dipole moment which can be calculated and compared with experiment. For mod erately strong fields, both linear and nonlinear processes contribute to the moment. We cover topics such as polarizability, hyperpolarizability, pho toionization, phonons, and piezoelectricity. Density functional theory in the Local Density Approximation (LDA) has been shown to be a very accurate method for calculating ground state prop erties of electronic system. For static external fields, the induced moments are properties of the ground state. Then the calculation of the polarizability · is very accurate. For ac fields, the moment is not part of the ground state. However, the TDLDA methods are still very accurate.
Electronic Density Functional Theory
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Author : John F. Dobson
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Electronic Density Functional Theory written by John F. Dobson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).
Time Dependent Density Functional Theory
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Author : Miguel A.L. Marques
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-08-14
Time Dependent Density Functional Theory written by Miguel A.L. Marques and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-08-14 with Science categories.
Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and materials sciences where direct solution of the Schrödinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.
Advances In Density Functional Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 1998-10-27
Advances In Density Functional Theory written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-10-27 with Science categories.
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method. The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
Atoms Molecules And Clusters In Electric Fields Theoretical Approaches To The Calculation Of Electric Polarizability
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Author : George Maroulis
language : en
Publisher: World Scientific
Release Date : 2006-07-31
Atoms Molecules And Clusters In Electric Fields Theoretical Approaches To The Calculation Of Electric Polarizability written by George Maroulis and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-07-31 with Science categories.
With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties./a
Condensed Matter In A Nutshell
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Author : Gerald D. Mahan
language : en
Publisher: Princeton University Press
Release Date : 2011
Condensed Matter In A Nutshell written by Gerald D. Mahan and has been published by Princeton University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
An introduction to the area of condensed matter in a nutshell. This textbook covers the standard topics, including crystal structures, energy bands, phonons, optical properties, ferroelectricity, superconductivity, and magnetism.
Electric Dipole Polarizabilities Of Atoms Molecules And Clusters
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Author : Keith D. Bonin
language : en
Publisher: World Scientific
Release Date : 1997
Electric Dipole Polarizabilities Of Atoms Molecules And Clusters written by Keith D. Bonin and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters.
Modelling Of Minerals And Silicated Materials
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Author : B. Silvi
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Modelling Of Minerals And Silicated Materials written by B. Silvi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
The modeling of minerals and silicated materials is a. difficult challenge faced by Solid StatePhysics, Quantum Chemistry and Molecular Dynamics communities. The difficulty of such a modeling is due to the wide diversity of elements, including heavy atoms,and types of bonding involved in such systems. Moreover, one has to consider infinite systems: either perfect cr- tals or glasses and melts. In the solid state a given chemical composition gives rise to numerous polymorphs, geometricallycloselyrelated. These polymorphs have very similar energies and related thermodynamical pr- erties which explain the complexity of their phase diagrams. The modeling of silicates and minerals covers a wide field of applications ranging from basic research to technology, from Solid State Physics to Earth and Planetary science. The use of modeling techniques yields information of different nature. In the case of chemical studies, we can mention inv- tigations on catalytic processes occurring on surfaces and in zeolite cages. These calculations find possible applications in chemical engineering, in particular in the oil industry.
Superionic Conductor Physics
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Author :
language : en
Publisher:
Release Date :
Superionic Conductor Physics written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
Physics And Chemistry Of Small Clusters
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Author : P. Jena
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Physics And Chemistry Of Small Clusters written by P. Jena and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Recent advances in experimental techniques now enable researchers to produce in a laboratory clusters of atoms of desired composition from any of the elements of the periodic table. This has created a new area of research into novel materials since clusters cannot be regarded either as a "large" molecule or as a fragment of the bulk. Both experimental and theoretical studies are revealing unusual properties that are not ob served in solid state environments. The structures of micro-clusters are found to be significantly distorted from the most symmetric arrangement, some even exhibiting pentagonal symmetry commonly found in icosahedric structures. The unusual stability of certain clusters, now described as "magic number species", shows striking similarities with the nuclear shell structure. The relative stabilities of clusters depend not only on the composition of the clusters but also on their charged states. The studies on spontaneous fragmentation of mUltiply charged clusters, commonly referred to as Coulomb explosion, illustrate the role of electronic bonding mechanisms on stability of clusters. The effect of foreign atoms on geometry and stability of clusters and the interaction of gas atoms with clusters are showing promise for an indepth understanding of chemisorption and catalysis. The magnetic and optical properties are dependent not only on cluster size but also on its geometry. These findings have the potential for aiding industry in the area of micro-electronics and catalysis.