Download or read book Lectures On Methods Of Electronic Structure Calculations Proceedings Of The Miniworkshop On Methods Of Electronic Structure Calculations And Working Group On Disordered Alloys written by Ole Krogh Andersen and published by World Scientific. This book was released on 1995-02-23 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Download or read book Lectures on Methods of Electronic Structure Calculations written by Vijay Kumar and published by World Scientific Publishing Company Incorporated. This book was released on 1994 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book American Book Publishing Record written by and published by . This book was released on 1995 with total page 1044 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure of Disordered Alloys Surfaces and Interfaces written by Ilja Turek and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
Download or read book Electronic Structure of Alloys Surfaces and Clusters written by Abhijit Mookerjee and published by CRC Press. This book was released on 2002-11-28 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, sur
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Download or read book Methods of Electronic Structure Calculations written by Michael Springborg and published by Wiley. This book was released on 2000-07-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2020-08-27 with total page 791 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative text in condensed matter physics, unifying theory and methods to present electronic structure to students and researchers.
Download or read book Electronic Structure Methods for Complex Materials written by Wai-Yim Ching and published by OUP Oxford. This book was released on 2012-05-17 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Electronic Structure of Disordered Alloys Surfaces and Interfaces written by Ilja Turek and published by . This book was released on 2014-09-01 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Electronic Structure Calculations methods and Applications written by and published by . This book was released on 1984 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Jose ́ Kohanoff and published by . This book was released on 2014-05-14 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.
Download or read book Optimized LCAO Method and the Electronic Structure of Extended Systems written by Helmut Eschrig and published by Walter de Gruyter GmbH & Co KG. This book was released on 2022-01-19 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Modern Electronic Structure Theory In 2 Parts Part 2 written by David R Yarkony and published by World Scientific. This book was released on 1995-09-28 with total page 785 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
