Quantum Chemistry of Solids

The LCAO First Principles Treatment of Crystals

Author: Robert Evarestov

Publisher: Springer Science & Business Media

ISBN: 3540487484

Category: Science

Page: 560

View: 1579

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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.

Quantum Chemistry of Solids

The LCAO First Principles Treatment of Crystals

Author: Robert Evarestov

Publisher: Springer

ISBN: 9783642080227

Category: Science

Page: 560

View: 9795

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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.

Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

Author: R.A. Evarestov

Publisher: Springer Science & Business Media

ISBN: 3642303560

Category: Science

Page: 734

View: 4816

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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).

Computational Chemistry of Solid State Materials

A Guide for Materials Scientists, Chemists, Physicists and others

Author: Richard Dronskowski

Publisher: John Wiley & Sons

ISBN: 3527612297

Category: Science

Page: 300

View: 7196

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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.

Electronic Structure and the Properties of Solids

The Physics of the Chemical Bond

Author: Walter A. Harrison

Publisher: Courier Corporation

ISBN: 0486141780

Category: Science

Page: 582

View: 1421

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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.

Quantum Theory of the Solid State

Author: Joseph Callaway

Publisher: Elsevier

ISBN: 0323142257

Category: Science

Page: 844

View: 9648

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Quantum Theory of the Solid State, Student Edition, describes the concepts and methods, and introduces some of the central problems of the quantum theory of solids. It should be suitable as a textbook for students who have completed a one-year course in quantum mechanics and have some familiarity with the experimental facts of solid state physics. It should also be useful as a reference work. The book is organized into two parts. Part A contains much of the formalism required for the theoretical study of solids; Part B is oriented toward more specific problems. Thus, Part A includes phenomenological treatments of lattice vibrations and magnetic order, a discussion of symmetry groups, and a description of the properties of one-electron wave functions and the principal techniques for calculating energy levels. In Part B the machinery developed previously is applied to impurities, disordered systems, the effects of external fields, and transport phenomena (including superconductivity). The book concludes with an introduction to many-body theory, including some applications.

Quantum Theory of Solids

Author: Eoin O'Reilly

Publisher: CRC Press

ISBN: 1351989715

Category: Science

Page: 264

View: 4732

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Quantum Theory of Solids presents a concisely-structured tour of the theory relating to chemical bonding and its application to the three most significant topics in solid state physics: semiconductors, magnetism, and superconductivity--topics that have seen major advances in recent years. This is a unique treatment that develops the concepts of quantum theory for the solid state from the basics through to an advanced level, encompassing additional quantum mechanics techniques, such as the variational method and perturbation theory. Written at the senior undergraduate/masters level, it provides an exceptional grounding in the subject.

Physical Chemistry of Solids

Basic Principles of Symmetry and Stability of Crystalline Solids

Author: H. F. Franzen,Hugo Friedrich Franzen,Cheuk-Yiu Ng

Publisher: World Scientific

ISBN: 9789810211547

Category: Science

Page: 280

View: 3499

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This book is about the underlying principles of symmetry, thermodynamics and electronic structure that pertain to crystalline solids. After years of teaching graduate students in the areas covered, the author has a good idea of what major notions of group theory and thermodynamics are useful to students of solid state chemistry, and of what fundamental concepts are necessary for a clear understanding. Thus the book deals with lattice symmetry, space groups, reciprocal space, Landau theory, X-ray diffraction, heterogeneous equilibria and simple band theory, in a rigorous and thorough treatment.

Experimental Quantum chemistry

Author: Peter Hedvig

Publisher: Elsevier

ISBN: 0323146805

Category: Science

Page: 534

View: 818

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Experimental Quantum Chemistry is a comprehensive account of experimental quantum chemistry and covers topics ranging from basic quantum theory to atoms and ions, photons, electrons, and positrons. Nuclei, molecules, and free radicals are also discussed. This volume is comprised of eight chapters and begins with an overview of the basic experiments and ideas leading to the development of quantum theory, with special emphasis on the problems of chemistry. The main properties of electromagnetic radiation are then considered, along with the most important relations of electrons and positrons in chemistry; the quantum theory of isolated atoms and ions; the structure of nuclei and the main applications to organic chemistry; and the chemical structure and reactivity of molecules. The theoretical and experimental aspects of interpreting free radical structures on the basis of the molecular orbital and valence bond theories are also explored. The final chapter is devoted to the chemistry of the organic solid state, paying particular attention to the structure and molecular mobilities of organic solids, collective crystal states (excitons, phonons, and polaritons), energy transfer processes, and reactions in the solid state. This book should be of interest to physicists and organic chemists.

Quantum Theory of the Solid State

An Introduction

Author: Lev Kantorovich

Publisher: Springer Science & Business Media

ISBN: 9781402018213

Category: Science

Page: 626

View: 3421

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"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.

Solid State Theory

Author: Walter A. Harrison

Publisher: Courier Corporation

ISBN: 0486152235

Category: Science

Page: 576

View: 2982

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DIVThorough, modern study of solid state physics; solid types and symmetry, electron states, electronic properties and cooperative phenomena. /div

Electron Correlations in Molecules and Solids

Author: Peter Fulde

Publisher: Springer Science & Business Media

ISBN: 3642974775

Category: Science

Page: 422

View: 7691

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This volume bridges the gap between quantum chemistry and solid-state theory. The text develops new concepts for treating many-body and correlation effects, and deals with applications of the theory to molecules, semiconductors, transition metals, heavy-fermion systems, and the new high-Tc superconducting materials.

Principles of the Theory of Solids

Author: J. M. Ziman

Publisher: Cambridge University Press

ISBN: 9780521297332

Category: Science

Page: 435

View: 7107

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"...an admirable book. Indeed, it scarcely needs my commendation: It is already being widely used as a graduate text on both sides of the Atlantic." Nature

Optical Properties of Solids

Author: Mark Fox

Publisher: Oxford University Press

ISBN: 0199573360

Category: Science

Page: 396

View: 7574

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The second edition of this successful textbook provides an up-to-date account of the optical physics of solids. All of the chapters have been updated and improved, and new sections on optical control of spin, quantum dots, plasmonics, negative refraction, carbon nanostructures and diamond NV centres have been added.

A Modern Course in the Quantum Theory of Solids

Author: Fuxiang Han

Publisher: World Scientific

ISBN: 9814417149

Category: Science

Page: 701

View: 7338

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This book contains advanced subjects in solid state physics with emphasis on the theoretical exposition of various physical phenomena in solids using quantum theory, hence entitled “A modern course in the quantum theory of solids”. The use of the adjective “modern” in the title is to reflect the fact that some of the new developments in condensed matter physics have been included in the book. The new developments contained in the book are mainly in experimental methods (inelastic neutron scattering and photoemission spectroscopy), in magnetic properties of solids (the itinerant magnetism, the superexchange, the Hubbard model, and giant and colossal magnetoresistance), and in optical properties of solids (Raman scattering). Besides the new developments, the Green's function method used in many-body physics and the strong-coupling theory of superconductivity are also expounded in great details.

The Quantum Theory of Atoms in Molecules

From Solid State to DNA and Drug Design

Author: Chérif F. Matta,Russell J. Boyd

Publisher: John Wiley & Sons

ISBN: 3527307486

Category: Science

Page: 527

View: 7467

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This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Quantum Theory of Polymers as Solids

Author: Janos J. Ladik

Publisher: Springer Science & Business Media

ISBN: 1468452339

Category: Technology & Engineering

Page: 418

View: 9595

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The goal of this monograph is to summarize the different quantum mechanical methods developed in the last 20 years to treat the electronic structure of polymers. Owing to the nature of the problem, these methods consist of a mixture of quantum-chemical and solid-state physical tech niques. The theory described in Part I treats, besides the Hartree-Fock problem, the· electron correlation, and it has also been developed for disordered polymeric systems. Though for obvious reasons the book could not include all the existing calculations, each new method des cribed is illustrated by a few applications, with a discussion of the numerical results obtained. Far more details see the Introduction to Part I. The second part contains the theoretical calculation of different properties of polymers based on the methods systematically introduced in the first part. The properties calculated include the electronic and vibrational spectra of polymers, and the computation of their transport, magnetic, and mechanical properties. In cases where reliable ex perimental data are available, the theoretical results are compared with them.

Accurate Condensed-Phase Quantum Chemistry

Author: Fred Manby

Publisher: CRC Press

ISBN: 9781439808375

Category: Science

Page: 220

View: 6429

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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.