Hartree-Fock-Slater Method for Materials Science

Hartree-Fock-Slater Method for Materials Science
Title Hartree-Fock-Slater Method for Materials Science PDF eBook
Author Hirohiko Adachi
Publisher Springer Science & Business Media
Pages 251
Release 2006-03-08
Genre Science
ISBN 3540312978

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Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

X-Ray Spectroscopy for Chemical State Analysis

X-Ray Spectroscopy for Chemical State Analysis
Title X-Ray Spectroscopy for Chemical State Analysis PDF eBook
Author Jun Kawai
Publisher Springer Nature
Pages 238
Release 2022-12-15
Genre Technology & Engineering
ISBN 981197361X

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This book focuses on X-ray spectroscopy for chemical state analysis covering X-ray physics, spectroscopic characteristics used for functional and toxic materials, and the author's ideas related to X-ray experiments. This book also provides novel theoretical interpretations of X-ray spectra along with experimental techniques needed for both synchrotron radiation users and laboratory experimentalists. Presenting not only practical information, this book also covers basic knowledge of commercially available spectrometers and the basic physics of optics and electromagnetism related to X-rays. Furthermore, the author introduces the forgotten history of X-ray physics in the beginning of twentieth century. This book is of use for researchers studying catalysts, charge-transfer materials, surface characterization, and toxic trace elements via X-ray spectroscopy for chemical state analysis as well as quantitative analysis.

Quantum Chemistry of Solids

Quantum Chemistry of Solids
Title Quantum Chemistry of Solids PDF eBook
Author Robert A. Evarestov
Publisher Springer Science & Business Media
Pages 559
Release 2007-08-16
Genre Science
ISBN 3540487484

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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.

Atomistic and Continuum Modeling of Nanocrystalline Materials

Atomistic and Continuum Modeling of Nanocrystalline Materials
Title Atomistic and Continuum Modeling of Nanocrystalline Materials PDF eBook
Author Laurent Capolungo
Publisher Springer Science & Business Media
Pages 409
Release 2010-03-17
Genre Technology & Engineering
ISBN 0387467718

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Atomistic and Continuum Modeling of Nanocrystalline Materials develops a complete and rigorous state-of-the-art analysis of the modeling of the mechanical behavior of nanocrystalline (NC) materials. Among other key topics, the material focuses on the novel techniques used to predict the behavior of nanocrystalline materials. Particular attention is given to recent theoretical and computational frameworks combining atomistic and continuum approaches. Also, the most relevant deformation mechanisms governing the response of nanocrystalline materials are addressed and discussed in correlation with available experimental data.

Introduction to Wave Scattering, Localization and Mesoscopic Phenomena

Introduction to Wave Scattering, Localization and Mesoscopic Phenomena
Title Introduction to Wave Scattering, Localization and Mesoscopic Phenomena PDF eBook
Author Ping Sheng
Publisher Springer Science & Business Media
Pages 341
Release 2006-08-25
Genre Science
ISBN 3540291563

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Waves represent an important topic of study in physics, mathematics, and engineering. This volume is a resource book for those interested in understanding the physics underlying nanotechnology and mesoscopic phenomena. It aims to bridge the gap between the textbooks and research frontiers in wave related topics.

Density Functional Methods in Chemistry

Density Functional Methods in Chemistry
Title Density Functional Methods in Chemistry PDF eBook
Author Jan K. Labanowski
Publisher Springer Science & Business Media
Pages 444
Release 2012-12-06
Genre Science
ISBN 1461231361

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Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.

Metals and Ceramics Division Materials Science Annual Progress Report

Metals and Ceramics Division Materials Science Annual Progress Report
Title Metals and Ceramics Division Materials Science Annual Progress Report PDF eBook
Author Oak Ridge National Laboratory. Metals and Ceramics Division. Office of Materials Science
Publisher
Pages 84
Release 1975-06-30
Genre Ceramics
ISBN

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