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Author: Gerald D. Mahan
Publisher: Springer Science & Business Media
ISBN: 1489924868
Category : Science
Languages : en
Pages : 260
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Book Description
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.
Author: Gerald D. Mahan
Publisher: Springer Science & Business Media
ISBN: 1489924868
Category : Science
Languages : en
Pages : 260
Get Book
Book Description
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.
Author: John F. Dobson
Publisher: Springer Science & Business Media
ISBN: 148990316X
Category : Science
Languages : en
Pages : 384
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Book Description
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).
Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
ISBN: 3540354220
Category : Science
Languages : en
Pages : 604
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Book Description
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.
Author:
Publisher: Academic Press
ISBN: 0080582583
Category : Science
Languages : en
Pages : 417
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Book Description
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.
Author: George Maroulis
Publisher: World Scientific
ISBN: 1908979747
Category : Science
Languages : en
Pages : 693
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Book Description
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
Author: Gerald D. Mahan
Publisher: Princeton University Press
ISBN: 0691140162
Category : Science
Languages : en
Pages : 592
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Book Description
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.
Author: Keith D. Bonin
Publisher: World Scientific
ISBN: 9789810224936
Category : Science
Languages : en
Pages : 274
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Book Description
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.
Author: B. Silvi
Publisher: Springer Science & Business Media
ISBN: 0306469332
Category : Science
Languages : en
Pages : 345
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Book Description
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.
Author:
Publisher:
ISBN: 9814475890
Category :
Languages : en
Pages :
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Book Description
Author: P. Jena
Publisher: Springer Science & Business Media
ISBN: 1475703570
Category : Science
Languages : en
Pages : 932
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Book Description
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.
