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A Novel Theoretical Approach To Model Electronic Excitations In Molecular Crystals
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Book Synopsis Many-Body Approach to Electronic Excitations by : Friedhelm Bechstedt
Download or read book Many-Body Approach to Electronic Excitations written by Friedhelm Bechstedt and published by Springer. This book was released on 2014-12-01 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computational and experimental results. Some numerical implementations available in well-known computer codes are critically discussed. The book is divided into four parts: (i) In the first part the many-electron systems are described in the framework of the quantum-field theory. The electron spin and the spin-orbit interaction are taken into account. Sum rules are derived. (ii) The second part is mainly related to the ground state of electronic systems. The total energy is treated within the density functional theory. The most important approximations for exchange and correlation are delighted. (iii) The third part is essentially devoted to the description of charged electronic excitations such as electrons and holes. Central approximations as Hedin's GW and the T-matrix approximation are discussed.(iv) The fourth part is focused on response functions measured in optical and loss spectroscopies and neutral pair or collective excitations.
Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Excitations in Organic Solids by : Vladimir Agranovich
Download or read book Excitations in Organic Solids written by Vladimir Agranovich and published by International Monographs on Ph. This book was released on 2009-02-12 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book provides a detailed and uniform treatment of the science and technology of light absorbing organic materials (used in nano-scale optical devices, LEDs, solar cells, flat screens, cell phones etc), which are increasingly investigated for use in mass market products.
Book Synopsis The Effective Crystal Field Potential by : J. Mulak
Download or read book The Effective Crystal Field Potential written by J. Mulak and published by Elsevier. This book was released on 2000-06-22 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: As it results from the very nature of things, the spherical symmetry of the surrounding of a site in a crystal lattice or an atom in a molecule can never occur. Therefore, the eigenfunctions and eigenvalues of any bound ion or atom have to differ from those of spherically symmetric respective free ions. In this way, the most simplified concept of the crystal field effect or ligand field effect in the case of individual molecules can be introduced. The conventional notion of the crystal field potential is narrowed to its non-spherical part only through ignoring the dominating spherical part which produces only a uniform energy shift of gravity centres of the free ion terms. It is well understood that the non-spherical part of the effective potential "seen" by open-shell electrons localized on a metal ion plays an essential role in most observed properties. Light adsorption, electron paramagnetic resonance, inelastic neutron scattering and basic characteristics derived from magnetic and thermal measurements, are only examples of a much wider class of experimental results dependent on it. The influence is discerned in all kinds of materials containing unpaired localized electrons: ionic crystals, semiconductors and metallic compounds including materials as intriguing as high-Tc superconductors, or heavy fermion systems. It is evident from the above that we deal with a widespread effect relative to all free ion terms except those which can stand the lowered symmetry, e.g. S-terms. Despite the universality of the phenomenon, the available handbooks on solid state physics pay only marginal attention to it, merely making mention of its occurrence. Present understanding of the origins of the crystal field potential differs essentially from the pioneering electrostatic picture postulated in the twenties. The considerable development of the theory that has been put forward since then can be traced in many regular articles scattered throughout the literature. The last two decades have left their impression as well but, to the authors' best knowledge, this period has not been closed with a more extended review. This has also motivated us to compile the main achievements in the field in the form of a book.
Book Synopsis Primary Photoexcitations In Conjugated Polymers: Molecular Exciton Versus Semiconductor Band Model by : Niyasi Serdar Sariciftci
Download or read book Primary Photoexcitations In Conjugated Polymers: Molecular Exciton Versus Semiconductor Band Model written by Niyasi Serdar Sariciftci and published by World Scientific. This book was released on 1998-01-02 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume concentrates on the controversy within the scientific community over how to explain, understand and describe the photophysics/photochemistry of this class of materials.This controvery is of such a fundamental nature that the solution of the problem might be in a unification of the semiconductor and metal physics with the molecular quantum chemistry. Thus, a wide-ranging and comprehensive discussion of this very crucial issue has not been written down yet.This volume brings together the most prominent scientists specializing in this controversial topic. Each contributor addresses the opponents' arguments. After short introductory chapters, the contributors discuss their own speciality area and compare the results with both models and explain their position on why one of the models is more appropriate. Special emphasis is given to comparative discussions with other conjugated molecular systems as well as inorganic semiconductors.
Book Synopsis Computational Approaches to Novel Condensed Matter Systems by : M.P. Das
Download or read book Computational Approaches to Novel Condensed Matter Systems written by M.P. Das and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the lectures given at the Third Gordon Godfrey International Workshop on Computational Approaches to Novel Condensed Matter Systems which was held at The University of New South Wales July 12-17, 1993. Lecturers from Asia, Australia, Europe and North America gave a total of twenty-nine lectures which were spread over the five days. Unfortunately we were not able to include in this volume the lectures of S. Das Sarma from the University of Maryland on "Non-Equilibrium Growth as a Self-Organised Phenomenon" due to constraints of time. The workshops have been held annually since 1991 in Sydney, each covering a novel research area in condensed matter physics that is of topical interest. Australia has a strong tradition of research in condensed matter physics. The workshops are jointly organised by the School of Physics at the University of New South Wales (Sydney) and the Department of Theoretical Physics, Research School of Physical Sciences and Engineering at the Australian National University (Canberra). The late Gordon God frey was an Associate Professor of Physics at the University of New South Wales. He bequeathed his estate for the promotion and teaching of theoretical physics within the university. The primary purpose of each workshop is to expose post-graduate students in physics to both informal interaction and formal lectures from recognised international leaders in topical research areas. Past experience has demonstrated again and again that to be informed about a new field there is no substitute for personal contact and interaction.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Book Synopsis Dissertation Abstracts International by :
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2008 with total page 946 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Dynamics of Molecular Excitons by : Seogjoo J. Jang
Download or read book Dynamics of Molecular Excitons written by Seogjoo J. Jang and published by Elsevier. This book was released on 2020-04-25 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dynamics of Molecular Excitons provides a comprehensive, but concise description of major theories on the dynamics of molecular excitons, intended to serve as a self-contained resource on the topic. Designed to help those new to this area gain proficiency in this field, experts will also find the book useful in developing a deeper understanding of the subject. The starting point of the book is the standard microscopic definition of molecular Hamiltonians presented in commonly accepted modern quantum mechanical notations. Major assumptions and approximations involved in constructing Frenkel-type exciton Hamiltonians, which are well established, but are often hidden under arcane notations and approximations of old publications, are presented in detail. This will help quantum chemists understand the major assumptions involved in the definition of commonly used exciton models. Rate theories of exciton dynamics, such as Förster and Dexter theories and their modern generalizations, are presented in a unified and detailed manner. In addition, important aspects that are often neglected, such as local field effect and the role of fluctuating environments, are discussed. Various quantum dynamics methods allowing coherent dynamics of excitons are presented in a systematic manner in the context of quantum master equations or path integral formalisms. The author also provides a detailed theoretical explanation for the major spectroscopic techniques probing exciton dynamics, including modern two-dimensional electronic spectroscopy, with a critical assessment of the implications of these spectroscopic measurements. Finally, the book includes a brief overview of major applications including an explanation of organic photovoltaic materials and natural light harvesting complexes. - Covers major theories of exciton dynamics in a consciously concise and easily readable way - Bridges the gap between quantum dynamics working with phenomenological exciton Hamiltonian and quantum chemistry construct reliable models amenable for dynamics calculations from ab initio calculations - Explores modern nonlinear electronic spectroscopy techniques to probe exciton dynamics, showing how it is applied
Book Synopsis Electronic Properties of Fullerenes by : Hans Kuzmany
Download or read book Electronic Properties of Fullerenes written by Hans Kuzmany and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Properties of Fullerenes and other Novel Materials gives an overview of the state-of-the-art research. It presents most recent results on preparation, experimental analysis by electron spectroscopy, infrared and Raman spectroscopy, luminescence, and nonlinear optical, as well as possible technological applications. Emphasis is also placed on the superconducting properties of Fullerenes. The introductory and advanced contributions provide a good survey of the current status of this rapidly developing field.
Book Synopsis Molecular Modeling of the Sensitivities of Energetic Materials by : Didier Mathieu
Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Author :Manthos G. Papadopoulos Publisher :Springer Science & Business Media ISBN 13 :1402048505 Total Pages :676 pages Book Rating :4.4/5 (2 download)
Book Synopsis Non-Linear Optical Properties of Matter by : Manthos G. Papadopoulos
Download or read book Non-Linear Optical Properties of Matter written by Manthos G. Papadopoulos and published by Springer Science & Business Media. This book was released on 2007-05-03 with total page 676 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book assembles both theory and application in this field, to interest experimentalists and theoreticians alike. Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation. This book will be invaluable to researchers and students in academia and industry, particularlrly to anyone involved in materials science, theoretical and computational chemistry, chemical physics, and molecular physics.
Book Synopsis Synthetic Materials for Non-Linear Optics and Electronics by : C. Taliani
Download or read book Synthetic Materials for Non-Linear Optics and Electronics written by C. Taliani and published by Elsevier. This book was released on 1993-04-21 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent progress in organic and LED structures, in photorefractive response in molecular ferromagnetism, as well as the ultrafast and large non-linear optical response in conjugated systems are attracting great interest from the scientific community. The discovery of fullerenes has added further impetus to this field. Two areas bear particular promise for the development of a new electronics based on SEM materials: the integration of organic materials into the planar silicon technology such as, for instance, the advances in "all organic" field-effect transistors (FET) and the new organic light emitting diodes (LED); and secondly the appearance of a totally new electronics in which photons, rather than electrons, carry the information and SEM materials act as switching devices. Both aspects and more are covered in this volume. The quality of the 52 contributions attests to the fact that this subject area has progressed from the level of a scientific curiosity to a mature field of materials science introducing important technological perspectives for electronic applications.
Book Synopsis Advances in Density Functional Theory and Beyond for Computational Chemistry by : Wei Hu
Download or read book Advances in Density Functional Theory and Beyond for Computational Chemistry written by Wei Hu and published by Frontiers Media SA. This book was released on 2021-09-13 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
