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Quantum Chemistry Of Solids
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Book Synopsis Quantum Chemistry of Solids by : Robert A. Evarestov
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Book Synopsis Quantum Chemistry of Solids by : Robert A. Evarestov
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2013-01-19 with total page 745 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Book Synopsis Computational Chemistry of Solid State Materials by : Richard Dronskowski
Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.
Book Synopsis Local Density Approximations in Quantum Chemistry and Solid State Physics by : Jens Peder Dahl
Download or read book Local Density Approximations in Quantum Chemistry and Solid State Physics written by Jens Peder Dahl and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.
Book Synopsis Electronic Structure and the Properties of Solids by : Walter A. Harrison
Download or read book Electronic Structure and the Properties of Solids written by Walter A. Harrison and published by Courier Corporation. This book was released on 2012-03-08 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Book Synopsis The Physics and Chemistry of Solids by : Stephen Elliott
Download or read book The Physics and Chemistry of Solids written by Stephen Elliott and published by John Wiley & Sons. This book was released on 1998-09-16 with total page 806 pages. Available in PDF, EPUB and Kindle. Book excerpt: Taking an original, imaginative approach to the subject, Stephen Elliott's book is one of the first to bridge the gap between solid state physics and chemistry. Considerable thought has gone into the structure and content of this book, with the first four chapters covering the properties of atoms in solids and the remaining four concentrating on the behaviour of electrons in materials. Fundamental principles are covered together with the very latest developments, such as combinatorial library synthesis, mesoporous materials, fullerenes and nanotubes, optical localization and the experimental observation of fractional electronic charge. Clearly written and richly illustrated, The Physics and Chemistry of Solids will be of great interest to Physicists, Chemists, Material Scientists and Engineers.
Book Synopsis An Introduction to the Quantum Chemistry of Solids by : Charles M. Quinn
Download or read book An Introduction to the Quantum Chemistry of Solids written by Charles M. Quinn and published by . This book was released on 1973 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Treatise on Solid State Chemistry by : N. Hannay
Download or read book Treatise on Solid State Chemistry written by N. Hannay and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 731 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last quarter-century has been marked by the extremely rapid growth of the solid-state sciences. They include what is now the largest subfield of physics, and the materials engineering sciences have likewise flourished. And, playing an active role throughout this vast area of science and engineer ing have been very large numbers of chemists. Yet, even though the role of chemistry in the solid-state sciences has been a vital one and the solid-state sciences have, in turn, made enormous contributions to chemical thought, solid-state chemistry has not been recognized by the general body of chemists as a major subfield of chemistry. Solid-state chemistry is not even well defined as to content. Some, for example, would have it include only the quantum chemistry of solids and would reject thermodynamics and phase equilibria; this is nonsense. Solid-state chemistry has many facets, and one of the purposes of this Treatise is to help define the field. Perhaps the most general characteristic of solid-state chemistry, and one which helps differentiate it from solid-state physics, is its focus on the chemical composition and atomic configuration of real solids and on the relationship of composition and structure to the chemical and physical properties of the solid. Real solids are usually extremely complex and exhibit almost infinite variety in their compositional and structural features.
Book Synopsis Quantum Chemistry of Solids by : R.A. Evarestov
Download or read book Quantum Chemistry of Solids written by R.A. Evarestov and published by Springer. This book was released on 2013-01-18 with total page 734 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Book Synopsis Quantum Theory of the Solid State by : Lev Kantorovich
Download or read book Quantum Theory of the Solid State written by Lev Kantorovich and published by Springer Science & Business Media. This book was released on 2004-05-31 with total page 643 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Physics of the Solid State: an Introduction" Draft foreword: 26/09/03 If only this book had been available when I was starting out in science! It would have saved me countless hours of struggle in trying to apply the general ideas of the standard solid-state text-books to solve real problems. The fact is that most of the texts stop at the point where the real difficulties begin. The great merit of this book is that it describes in an honest and detailed way what one really has to do in order to understand the multifarious properties of solids in terms of the fundamental physical theory of quantum mechanics. University students of the physical sciences are taught about the fundamental the ories, and know that quantum mechanics, together with relativity, is our basis for understanding the physical world. But the practical difficulties of using quantum mechanics to do anything useful are usually not very well explained. The truth is that the application of quantum theory to achieve our present detailed understand ing of solids has required the development of a large array of mathematical tech niques. This is closely analogous to the challenge faced long ago by theoretical astronomers in trying to apply Newton's equations of motion to the heavens -they too had to develop a battery of theoretical and computational techniques to do cal culations that could be compared with observation.
Book Synopsis Electron Correlations in Molecules and Solids by : Peter Fulde
Download or read book Electron Correlations in Molecules and Solids written by Peter Fulde and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dieser Titel verbindet die Festkörpertheorie mit der Quantenchemie. Neue Konzepte der Vielteilchen-Verarbeitung und Korrelations-Effekte, normale quantenchemische Verfahren mit Projektionstechniken, Greensche Funktionen und Monte-Carlo-Methoden werden erarbeitet. Anwendungsbereiche der Molekültheorie, von Halbleitern, supraleitender high-Tc-Materialien, etc., werden vorgestellt.
Author :Cleanthes A. Nicolaides Publisher :Springer Science & Business Media ISBN 13 :940099902X Total Pages :572 pages Book Rating :4.4/5 (9 download)
Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides
Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.
Book Synopsis Accurate Condensed-Phase Quantum Chemistry by : Fred Manby
Download or read book Accurate Condensed-Phase Quantum Chemistry written by Fred Manby and published by CRC Press. This book was released on 2010-08-02 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal. Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book: Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2) Examines local and density fitted schemes for MP2 in crystalline systems Presents test calculations for a variety of systems with small and medium-sized unit cells The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book: Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.
Book Synopsis Electrons in Solids by : Hendrik Bluhm
Download or read book Electrons in Solids written by Hendrik Bluhm and published by Walter de Gruyter GmbH & Co KG. This book was released on 2019-04-01 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a continuation of classical condensed matter physics texts, this graduate textbook introduces advanced topics of correlated electron systems, mesoscopic transport,quantum computing, optical excitations and topological insulators. The book is focusing on an intuitive understanding of the basic concepts of these rather complex subjects.
Book Synopsis Quantum Chemistry of Polymers — Solid State Aspects by : J. Ladik
Download or read book Quantum Chemistry of Polymers — Solid State Aspects written by J. Ladik and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: The NATO Advanced Study Institute on "Quantum Chemistry of Polymers; Solid State Aspects" lIIas held at the MARITIM Congress Hotel Braunlage/Harz in the Federal Republic of Germany from July 25 - August 5, 1983. We lIIish to express our deep gratitude to the NATO Scientific Affairs Division, the main sponsor of the Institute, and to the National Foundation for Cancer Research, Bethesda, Maryland for their substantial support. We sincerely thank Dr. Craig Sinclair, Director of the NATO Advanced Study Institutes program as lIIell as the IIIhole Advanced Study Institute/Advanced Research Workshop Advisory Board of the NATO Scientific Affairs Division, IIIho have honored us by holding their external annual meeting during this School in Braunlage. We are very much indebted also to Dr. Mario Di Lullo, Director of the Advanced Research Workshop program of the NATO Scientific Affairs Division IIIho together lIIith Dr. Sinclair has given a very informative lecture about the NATO ASI/ARW programs. Special thanks are due to Mr. Franklin Salisbury, Executive Director of the National Foundation for Cancer Research, to Mrs. Tamara Salisbury, Deputy Director of the National Foundation for Cancer Research and to Dr. Mary Hennen Aldridge, President of the National Foundation for Cancer Research, IIIho also honored the School lIIith their presence.
Book Synopsis Quantum Theory of Materials by : Efthimios Kaxiras
Download or read book Quantum Theory of Materials written by Efthimios Kaxiras and published by Cambridge University Press. This book was released on 2019-06-06 with total page 679 pages. Available in PDF, EPUB and Kindle. Book excerpt: An accessible overview of the concepts and tools essential to the physics of materials, with applications, exercises, and color figures.
Book Synopsis Computational Methods for Large Molecules and Localized States in Solids by : F. Herman
Download or read book Computational Methods for Large Molecules and Localized States in Solids written by F. Herman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 387 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.
