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Local Density Theory Of Polarizability
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Book Synopsis Local Density Theory of Polarizability by : Gerald D. Mahan
Download or read book Local Density Theory of Polarizability written by Gerald D. Mahan and published by Springer Science & Business Media. This book was released on 1990-09-30 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Local Density Theory of Polarizability by : Gerald D. Mahan
Download or read book Local Density Theory of Polarizability written by Gerald D. Mahan and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Orbital Polarization in Relativistic Density Functional Theory by : Mahdi Sargolzaei
Download or read book Orbital Polarization in Relativistic Density Functional Theory written by Mahdi Sargolzaei and published by . This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Spin Polarization and Beyond the Random Phase Approximation in Nonlocal Density Functional Theory by : Chong Der Hu
Download or read book Spin Polarization and Beyond the Random Phase Approximation in Nonlocal Density Functional Theory written by Chong Der Hu and published by . This book was released on 1985 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis First-principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length by :
Download or read book First-principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length written by and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Numerical Study on the Partitioning of the Molecular Polarizability Into Fluctuating Charge and Induced Atomic Dipole Contributions by :
Download or read book Numerical Study on the Partitioning of the Molecular Polarizability Into Fluctuating Charge and Induced Atomic Dipole Contributions written by and published by . This book was released on 2015 with total page 18 pages. Available in PDF, EPUB and Kindle. Book excerpt: In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed in this study using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Lowdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. In conclusion, the overall results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.
Book Synopsis Electronic Density Functional Theory by : John F. Dobson
Download or read book Electronic Density Functional Theory written by John F. Dobson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).
Book Synopsis Calculation of Atomic Polarizabilities with Density Functionals by : M. C. Donnamaria
Download or read book Calculation of Atomic Polarizabilities with Density Functionals written by M. C. Donnamaria and published by . This book was released on 1986 with total page 11 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electric-dipole Polarizabilities Of Atoms, Molecules, And Clusters by : Keith Bonin
Download or read book Electric-dipole Polarizabilities Of Atoms, Molecules, And Clusters written by Keith Bonin and published by World Scientific. This book was released on 1997-10-31 with total page 269 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Book Synopsis Computational Aspects of Electric Polarizability Calculations by : George Maroulis
Download or read book Computational Aspects of Electric Polarizability Calculations written by George Maroulis and published by IOS Press. This book was released on 2006 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.
Book Synopsis Polarization Effects in Semiconductors by : Colin Wood
Download or read book Polarization Effects in Semiconductors written by Colin Wood and published by Springer Science & Business Media. This book was released on 2007-10-16 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the latest understanding of the solid physics, electronic implications and practical applications of the unique spontaneous or pyro-electric polarization charge of hexagonal semiconductors, and the piezo-electric effects in thin film hetero-structures which are used in wide forbidden band gap sensor, electronic and opto-electronic semiconductor devices.
Book Synopsis Polarization Effects in Semiconductors by : Debdeep Jena
Download or read book Polarization Effects in Semiconductors written by Debdeep Jena and published by Springer Science & Business Media. This book was released on 2008 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polarization Effects in Semiconductors: From Ab Initio Theory to Device Applications presents the latest understanding of the solid state physics, electronic implications and practical applications of the unique spontaneous or pyro-electric polarization charge of wurtzite compound semiconductors, and associated piezo-electric effects in strained thin film heterostructures. These heterostructures are used in wide band gap semiconductor based sensors, in addition to various electronic and opto-electronic semiconductor devices. The book covers the ab initio theory of polarization in cubic and hexagonal semiconductors, growth of thin film GaN, GaN/AlGaN GaAlN/ AlGaInN, and other nitrides, and SiC heterostructures. It discusses the effects of spontaneous and piezoelectric polarization on band diagrams and electronic properties of abrupt and compositionally graded heterostructures, electronic characterization of polarization-induced charge distributions by scanning-probe spectroscopies, and gauge factors and strain effects. In addition, polarization in extended defects, piezo-electric strain/charge engineering, and application to device design and processing are covered. The effects of polarization on the fundamental electron transport properties, and on the basic optical transitions are described. The crucial role of polarization in devices such as high electron mobility transistors (HEMTs) and light-emitting diodes (LEDs) is covered. The chapters are authored by professors and researchers in the fields of physics, applied physics and electrical engineering, who worked for 5 years under the "Polarization Effects in Semiconductors" DOD funded Multi Disciplinary University Research Initiative. This book will be of interest to graduate students and researchers working in the field of wide-bandgap semiconductor physics and their device applications. It will also be useful for practicing engineers in the field of wide-bandgap semiconductor device research and development.
Book Synopsis Molecular Orbital Calculations for Biological Systems by : Anne-Marie Sapse
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press. This book was released on 1998-11-12 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Book Synopsis Advances in Atomic, Molecular, and Optical Physics by :
Download or read book Advances in Atomic, Molecular, and Optical Physics written by and published by Academic Press. This book was released on 2015-11-19 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Atomic, Molecular, and Optical Physics provides a comprehensive compilation of recent developments in a field that is in a state of rapid growth, as new experimental and theoretical techniques are used on many problems, both old and new. Topics covered include related applied areas, such as atmospheric science, astrophysics, surface physics, and laser physics, with timely articles written by distinguished experts that contain relevant review material and detailed descriptions of important developments in the field. Presents the work of international experts in the field Comprehensive articles compile recent developments in a field that is experiencing rapid growth, with new experimental and theoretical techniques emerging Ideal for users interested in optics, excitons, plasmas, and thermodynamics Topics covered include atmospheric science, astrophysics, surface physics, and laser physics, amongst others
Book Synopsis Dispersion Energy in Density-functional Theory by : Muhammad Shahbaz
Download or read book Dispersion Energy in Density-functional Theory written by Muhammad Shahbaz and published by . This book was released on 2019 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT), in various local and semilocal approximations, cannot completely describe long-range correlations between the electrons responsible for dispersion interactions. A large number of methods have been designed to correct DFT for the missing dispersion effects (DFT+D methods). These methods add a fraction of true dispersion energy to DFT methods assuming that a part of it has already been recovered by DFT. We estimate the amount of dispersion recovered by different popular DFT methods and show that what appears to be recovered dispersion energy does not possess the physical character expected of dispersion interactions. Moreover, a large part of it originates from those terms of the DFT interaction energy that do not have any physical mechanism to capture such effects. The technique used to estimate the recovered dispersion will help for future developments of DFT methods as it points out the shortcomings of the dispersionless parts of the DFT interaction energy as well. A new method for calculating dispersion interactions is also developed using a modified polarizability density from nonlocal correlation methods. The performance of the new method is tested on a set of dimers at various intermonomer separations. The new method outperforms all nonlocal correlation functionals and reduces the average error on the test set by at least a factor of 2. Finally, a path for the future development of nonlocal correlation methods is provided by comparing polarizability densities from nonlocal correlation functionals to the accurate one provided by time-dependent DFT.
Book Synopsis Theoretical Chemistry for Advanced Nanomaterials by : Taku Onishi
Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
