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Author: Wai-Yim Ching
Publisher: OUP Oxford
ISBN: 0191635065
Category : Science
Languages : en
Pages : 643
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Book Description
Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Author: Wai-Yim Ching
Publisher: OUP Oxford
ISBN: 0191635065
Category : Science
Languages : en
Pages : 643
Get Book Here
Book Description
Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Author: Wai-Yim Ching
Publisher: Oxford University Press
ISBN: 0199575800
Category : Mathematics
Languages : en
Pages : 325
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Book Description
This book details the application of the OLCAO method for calculating the properties of solids from fundamental principles to a wide array of material systems. The method specializes in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties.
Author: David J. Singh
Publisher: Springer Science & Business Media
ISBN: 9783540433828
Category : Science
Languages : en
Pages : 352
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Book Description
Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among the advances treated here have been practical schemes for handling non-collinear magnetic systems, including relativity, and an understanding of the origins and role of orbital magnetism within band structure formalisms. This book provides deep theoretical insight into magnetism, mahneatic materials, and magnetic systems. It covers these recent developments with review articles by some of the main originators of these developments.
Author: Rajendra Prasad
Publisher: Taylor & Francis
ISBN: 1466504706
Category : Science
Languages : en
Pages : 467
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Book Description
Most textbooks in the field are either too advanced for students or don't adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work.Developed from the author's lecture
Author: Ross C. Walker
Publisher: John Wiley & Sons
ISBN: 1118670701
Category : Science
Languages : en
Pages : 368
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Book Description
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author: Jorge Kohanoff
Publisher: Cambridge University Press
ISBN: 1139453483
Category : Science
Languages : en
Pages : 372
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Book Description
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.
Author: Cristiana Di Valentin
Publisher: Springer
ISBN: 3642550681
Category : Technology & Engineering
Languages : en
Pages : 397
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Book Description
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Author: Ilja Turek
Publisher: Springer Science & Business Media
ISBN: 9780792397984
Category : Science
Languages : en
Pages : 340
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Book Description
An introduction to the study of basic electronic and magnetic properties of complex materials such as alloys, their surfaces, interfaces, and extended defects. Part I explores theoretical background, with chapters on the linear muffin-tin orbital method, Green function method, coherent potential approximation, self- consistency within atomic sphere approximation, and relativistic theory. Part II is devoted to applications including magnetic properties, numerical implementation, and interatomic interactions in alloys. Of interest to researchers in solid state theory, surface science, and computational materials research. Annotation copyrighted by Book News, Inc., Portland, OR.
Author: Luís Alcácer
Publisher: Morgan & Claypool Publishers
ISBN: 1643271687
Category : Technology & Engineering
Languages : en
Pages : 135
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Book Description
Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Author: Hiroyoshi Naito
Publisher: John Wiley & Sons
ISBN: 1119146100
Category : Science
Languages : en
Pages : 388
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Book Description
Comprehensive coverage of organic electronics, including fundamental theory, basic properties, characterization methods, device physics, and future trends Organic semiconductor materials have vast commercial potential for a wide range of applications, from self-emitting OLED displays and solid-state lighting to plastic electronics and organic solar cells. As research in organic optoelectronic devices continues to expand at an unprecedented rate, organic semiconductors are being applied to flexible displays, biosensors, and other cost-effective green devices in ways not possible with conventional inorganic semiconductors. Organic Semiconductors for Optoelectronics is an up-to-date review of the both the fundamental theory and latest research and development advances in organic semiconductors. Featuring contributions from an international team of experts, this comprehensive volume covers basic properties of organic semiconductors, characterization techniques, device physics, and future trends in organic device development. Detailed chapters provide key information on the device physics of organic field-effect transistors, organic light-emitting diodes, organic solar cells, organic photosensors, and more. This authoritative resource: Provides a clear understanding of the optoelectronic properties of organic semiconductors and their influence to overall device performance Explains the theories behind relevant mechanisms in organic semiconducting materials and in organic devices Discusses current and future trends and challenges in the development of organic optoelectronic devices Reviews electronic properties, device mechanisms, and characterization techniques of organic semiconducting materials Covers theoretical concepts of optical properties of organic semiconductors including fluorescent, phosphorescent, and thermally-assisted delayed fluorescent emitters An important new addition to the Wiley Series in Materials for Electronic & Optoelectronic Applications, Organic Semiconductors for Optoelectronics bridges the gap between advanced books and undergraduate textbooks on semiconductor physics and solid-state physics. It is essential reading for academic researchers, graduate students, and industry professionals involved in organic electronics, materials science, thin film devices, and optoelectronics research and development.
