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Author: Gerald D. Mahan Publisher: Springer Science & Business Media ISBN: 1489924868 Category : Science Languages : en Pages : 260
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
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: Miguel A.L. Marques Publisher: Springer Science & Business Media ISBN: 3540354220 Category : Science Languages : en Pages : 604
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: Gerald D. Mahan Publisher: Princeton University Press ISBN: 0691140162 Category : Science Languages : en Pages : 592
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: R.A. Broglia Publisher: Springer Science & Business Media ISBN: 3662099381 Category : Science Languages : en Pages : 238
Book Description
Quantum mechanics is the set of laws of physics which, to the best of our knowledge, provides a complete account of the microworld. One of its chap ters, quantum electrodynamics (QED), is able to account for the quantal phenomena of relevance to daily life (electricity, light, liquids and solids, etc.) with great accuracy. The language of QED, field theory, has proved to be uni versal providing the theoretical basis to describe the behaviour of many-body systems. In particular finite many-body systems (FMBS) like atomic nuclei, metal clusters, fullerenes, atomic wires, etc. That is, systems made out of a small number of components. The properties of FMBS are expected to be quite different from those of bulk matter, being strongly conditioned by quantal size effects and by the dynamical properties of the surface of these systems. The study of the elec tronic and of the collective behaviour (plasmons and phonons) of FMBS and of their interweaving, making use of well established first principle quantum (field theoretical) techniques, is the main subject of the present monograph. The interest for the study of FMBS was clearly stated by Feynman in his address to the American Physical Society with the title "There is plenty of room at the bottom". On this occasion he said among other things: "When we get to the very, very small world - say circuits of seven atoms - we have a lot of new things that would happen that represent completely new opportunities for design" [1].
Author: B. Silvi Publisher: Springer Science & Business Media ISBN: 0306469332 Category : Science Languages : en Pages : 345
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: Academic Press ISBN: 0080582583 Category : Science Languages : en Pages : 417
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: John F. Dobson Publisher: Springer Science & Business Media ISBN: 148990316X Category : Science Languages : en Pages : 384
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: Jun-ichi Kawamura Publisher: World Scientific ISBN: 9814475890 Category : Technology & Engineering Languages : en Pages : 225
Book Description
The book presents basic studies on ion transport properties of ionic conductive solid. It describes research on theory, modeling, simulation, crystalline structure, nuclear magnetic resonance, electric conduction, optical properties, and thermal measurement in this field. Superionic conductors are highly promising functional materials. As a stepping stone in the development of new superionic conductors that can be utilized as functinal materials efforts to reevaluate solid-interior diffusion and conduction phenomena of ions and molecules in a superionic conductor on the basis of basic physical properties, and to clarify mechanism governing these phenomena from a microscopic standpoint are important.How are diffusing ions associated with material structures within a superionic conductor? What types of interaction are diffusing ions undergoing with the host ions surrounding them? How important is the correlation among diffusing ions in their motion? The carefully presented detail of this book will be of value to research devoted to the understanding and control of functional materials such as superionic conductors.
Author: John J. Gilman Publisher: Cambridge University Press ISBN: 1139435183 Category : Technology & Engineering Languages : en Pages : 292
Book Description
This 2003 book relates the strength characteristics of constituent atoms to the electronic structures. It begins with short reviews of classical and quantum mechanics followed by reviews of the three major branches of the strength of materials: elastic stiffnesses; plastic responses; and the nature of fracture.
Author: P. Jena Publisher: Springer Science & Business Media ISBN: 1475703570 Category : Science Languages : en Pages : 932
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.
Author: Gerald D. Mahan
Author: Gerald D. Mahan
Author: Miguel A.L. Marques
Author: Gerald D. Mahan
Author: R.A. Broglia
Author: B. Silvi
Author: 
Author: John F. Dobson
Author: Jun-ichi Kawamura
Author: John J. Gilman
Author: P. Jena