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Author : P Phariseau
Publisher :
ISBN 13 : 9781461324065
Total Pages : 816 pages
Book Rating : 4.3/5 (24 download)
Download or read book The Electronic Structure of Complex Systems written by P Phariseau and published by . This book was released on 1985-01-01 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : P. Phariseau
Publisher : Springer Science & Business Media
ISBN 13 : 146132405X
Total Pages : 807 pages
Book Rating : 4.4/5 (613 download)
Download or read book The Electronic Structure of Complex Systems written by P. Phariseau and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 807 pages. Available in PDF, EPUB and Kindle. Book excerpt: We present here the transcripts of lectures and talks which were delivered at the NATO ADVANCED STUDY INSTITUTE "Electronic Structure of Complex Systems" held at the State University of Ghent, Belgium during the period July 12-23, 1982. The aim of these lectures was to highlight some of the current progress in our understanding of the electronic structure of com plex systems. A massive leap forward is obtained in bandstructure calculations with the advent of linear methods. The bandtheory also profitted tremendously from the recent developments in the density functional theories for the properties of the interacting electron gas in the presence of an external field of ions. The means of per forming fast bandstructure calculations and the confidence in the underlying potential functions have led in the past five years or so to a wealth of investigations into the electronic properties of elemental solids and compounds. The study of the trends of the electronic structure through families of materials provided invalu able insights for the prediction of new materials. The detailed study of the electronic structure of specific solids was not neglected and our present knowledge of d- and f-metals and metal hydrides was reviewed. For those systems we also investi gated the accuracy of the one electron potentials in fine detail and we complemented this with the study of small clusters of atoms where our calculations are amenable to comparison with the frontiers of quantum chemistry calculations.
Author : David Ernsting
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (977 download)
Download or read book Electron Momentum Density Studies of the Electronic Structure of Complex Systems written by David Ernsting and published by . This book was released on 2015 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David J. Singh
Publisher : Springer Science & Business Media
ISBN 13 : 9783540433828
Total Pages : 352 pages
Book Rating : 4.4/5 (338 download)
Download or read book Electronic Structure and Magnetism of Complex Materials written by David J. Singh and published by Springer Science & Business Media. This book was released on 2003-03-06 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Ilja Turek
Publisher : Springer Science & Business Media
ISBN 13 : 1461562554
Total Pages : 327 pages
Book Rating : 4.4/5 (615 download)
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.
Author : Wai-Yim Ching
Publisher : OUP Oxford
ISBN 13 : 0191635065
Total Pages : 328 pages
Book Rating : 4.1/5 (916 download)
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.
Author : Hugues Dreysse
Publisher : Springer
ISBN 13 : 3540464379
Total Pages : 460 pages
Book Rating : 4.5/5 (44 download)
Download or read book Electronic Structure and Physical Properties of Solids written by Hugues Dreysse and published by Springer. This book was released on 2008-01-11 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: A very comprehensive book, enabling the reader to understand the basic formalisms used in electronic structure determination and particularly the "Muffin Tin Orbitals" methods. The latest developments are presented, providing a very detailed description of the "Full Potential" schemes. This book will provide a real state of the art, since almost all of the contributions on formalism have not been, and will not be, published elsewhere. This book will become a standard reference volume. Moreover, applications in very active fields of today's research on magnetism are presented. A wide spectrum of such questions is covered by this book. For instance, the paper on interlayer exchange coupling should become a "classic", since there has been fantastic experimental activity for 10 years and this can be considered to be the "final" theoretical answer to this question. This work has never been presented in such a complete form.
Author : Enric Canadell
Publisher : Oxford University Press
ISBN 13 : 0199534934
Total Pages : 365 pages
Book Rating : 4.1/5 (995 download)
Download or read book Orbital Approach to the Electronic Structure of Solids written by Enric Canadell and published by Oxford University Press. This book was released on 2012-01-12 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is aiming at filling the gap between the different languages of the physics and chemistry communities to understand the electronic structure of solids. How structure and properties of solids are related is illustrated by considering in detail a large number of real examples.
Author : K.D. Sen
Publisher : Springer Science & Business Media
ISBN 13 : 9048138906
Total Pages : 304 pages
Book Rating : 4.0/5 (481 download)
Download or read book Statistical Complexity written by K.D. Sen and published by Springer Science & Business Media. This book was released on 2011-08-27 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding of electron density as the carrier of all the information of a multielectronic system is implicit in the theorems of density functional theory. Information theoretical based measures giving a quantitative understanding of statistical complexity of such systems is shaping up as a new area of research in chemical physics. This book is the first monograph of its kind covering the aspects of complexity measure in atoms and molecules.
Author : Jeffrey R. Reimers
Publisher : John Wiley & Sons
ISBN 13 : 0470934727
Total Pages : 568 pages
Book Rating : 4.4/5 (79 download)
Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Author : Rajendra Prasad
Publisher : Taylor & Francis
ISBN 13 : 1466504706
Total Pages : 467 pages
Book Rating : 4.4/5 (665 download)
Download or read book Electronic Structure of Materials written by Rajendra Prasad and published by Taylor & Francis. This book was released on 2013-07-23 with total page 467 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Jorge Kohanoff
Publisher : Cambridge University Press
ISBN 13 : 1139453483
Total Pages : 339 pages
Book Rating : 4.1/5 (394 download)
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Ole Krogh Andersen
Publisher : World Scientific
ISBN 13 : 9814583278
Total Pages : 396 pages
Book Rating : 4.8/5 (145 download)
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.
Author : Abhijit Mookerjee
Publisher : CRC Press
ISBN 13 : 1482288125
Total Pages : 384 pages
Book Rating : 4.4/5 (822 download)
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
Author : Victor Antonov
Publisher : Springer Science & Business Media
ISBN 13 : 140201905X
Total Pages : 538 pages
Book Rating : 4.4/5 (2 download)
Download or read book Electronic Structure and Magneto-Optical Properties of Solids written by Victor Antonov and published by Springer Science & Business Media. This book was released on 2004-02-29 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The book also presents the MO properties of f band ferromagnetic materials: Tm, Nd, Sm, Ce and La monochalcogenides, some important Yb compounds, SmB6 and Nd3S4, UFe2, U3X4 (X=P, As, Sb, Bi, Se and Te), UCu2P2, UCuP2, UCuAs2, UAsSe, URhA1, UGa2 and UPd3. Within the total group of alloys and compounds, we discuss their MO spectra in relationship to: the spin-orbit coupling strength, the magnitude of the local magnetic moment, the degree of hybridization in the bonding, the half-metallic character, or, equivalently, the Fermi level filling of the bandstructure, the intraband plasma frequency, and the influence of the crystal structure."--BOOK JACKET.
Author : Roman F. Nalewajski
Publisher : Elsevier
ISBN 13 : 0080459749
Total Pages : 462 pages
Book Rating : 4.0/5 (84 download)
Download or read book Information Theory of Molecular Systems written by Roman F. Nalewajski and published by Elsevier. This book was released on 2006-03-31 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity. ·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity ·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT) ·Outlines main ideas and techniques of Information Theory
Author : Jean-Louis Rivail
Publisher : Springer
ISBN 13 : 3319216260
Total Pages : 523 pages
Book Rating : 4.3/5 (192 download)
Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
