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Author : Tapio T. Rantala
Publisher :
ISBN 13 :
Total Pages : 54 pages
Book Rating : 4.:/5 (42 download)
Download or read book Local-density Electronic Structure Calculations on the Spectra and Reactivity of Metals written by Tapio T. Rantala and published by . This book was released on 1987 with total page 54 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jens Peder Dahl
Publisher : Springer Science & Business Media
ISBN 13 : 1489921427
Total Pages : 848 pages
Book Rating : 4.4/5 (899 download)
Download or read book Local Density Approximations in Quantum Chemistry and Solid State Physics written by Jens Peder Dahl and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.
Author : E. Derouane
Publisher : Springer Science & Business Media
ISBN 13 : 1468427962
Total Pages : 636 pages
Book Rating : 4.4/5 (684 download)
Download or read book Electronic Structure and Reactivity of Metal Surfaces written by E. Derouane and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Imagine that a young physicist would approach a granting agen cy and propose to contribute to heterogeneous catalysis by studying the heat conductivity of gases in contact with a hot filament. How would he be received now? How would he have been treated sixty years ago ? Yet, more than sixty years ago, Irving Langmuir, through his study of heat transfer from a tungsten filament, uncovered most of the fundamental ideas which are used to-day by the scientific com munity in pure and applied heterogeneous catalysis. Through his work with what were for the first time "clean" metal surfaces, Langmuir formulated during a period of a little over ten years un til the early thirties, the concepts of chemisorption, monolayer, adsorption sites, adsorption isotherm, sticking probability, cata lytic mechanisms by way of the interaction between chemisorbed spe cies, behavior of non-uniform surfaces and repulsion between adsor bed dipoles. It is fair to say that many of these ideas constituting the first revolution in surface chemistry have since been refined through thousands of investigations. Countless papers have been pu blished on the subject of the Langmuir adsorption isotherm, the Langmuir catalytic kinetics and the Langmuir site-exclusion adsorp tion kinetics. The refinements have been significant. ThE original concepts in their primitive or amended form are used everyday by catalytic chemists and chemical engineers allover the world in their treatment of experimental data, design of reactors or inven tion of new processes.
Author : Vladimir I Anisimov
Publisher : CRC Press
ISBN 13 : 9789056991319
Total Pages : 342 pages
Book Rating : 4.9/5 (913 download)
Download or read book Strong Coulomb Correlations in Electronic Structure Calculations written by Vladimir I Anisimov and published by CRC Press. This book was released on 2000-05-30 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials where electrons show nearly localized rather than itinerant behaviour, such as the high-temperature superconducting copper oxides, or manganate oxides, are attracting interest due to their physical properties and potential applications. For these materials, the interaction between electrons, or electron correlation, plays an important role in describing their electronic strucuture, and the standard methods for the calculation of their electronic spectra based on the local density approximation (LDA) breakdown. This is the first attempt to describe recent approaches that go beyond the concept of the LDA, to successfully describe the electronic structure of narrow-band materials.
Author :
Publisher :
ISBN 13 :
Total Pages : 850 pages
Book Rating : 4.F/5 ( download)
Download or read book Electronic Density of States written by and published by . This book was released on 1971 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : P. Phariseau
Publisher : Springer
ISBN 13 :
Total Pages : 824 pages
Book Rating : 4.:/5 (45 download)
Download or read book The Electronic Structure of Complex Systems written by P. Phariseau and published by Springer. This book was released on 1984 with total page 824 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 : Jun Guo
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (717 download)
Download or read book Local Density Theory of Electronic Structure, Binding Energies and X-ray Absorption Near Edge Spectra in Metal Compounds written by Jun Guo and published by . This book was released on 1989 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Valentin Yu Irkhin
Publisher : Cambridge Int Science Publishing
ISBN 13 : 190460255X
Total Pages : 464 pages
Book Rating : 4.9/5 (46 download)
Download or read book Electronic Structure, Correlation Effects and Physical Properties of D- and F-metals and Their Compounds written by Valentin Yu Irkhin and published by Cambridge Int Science Publishing. This book was released on 2007 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Special attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional questions which are treated in detail in the book: the influence of density of states singularities on electron properties; many-electron description of strong itinerant magnetism; mechanisms of magnetic anisotropy; microscopic theory of anomalous transport phenomena in ferromagnets. Besides considering classical problems of solid state physics as applied to transition metals, modern developments in the theory of correlation effects in d- and f-compounds are considered within many-electron models. The book contains, where possible, a simple physical discussion. More difficult questions are considered in Appendices.
Author : Gerd Lehmann
Publisher : Elsevier Publishing Company
ISBN 13 :
Total Pages : 206 pages
Book Rating : 4.:/5 (43 download)
Download or read book Electronic Properties of Metals written by Gerd Lehmann and published by Elsevier Publishing Company. This book was released on 1990 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: The excitation spectrum or band structure of electronics is often interpreted as the electronic structure. This definition is based on the Landau theory of elementary excitations, which shows that the reaction of a many-particle system on a weak external perturbation can be described by nearly non-interacting low-energy excitations of one-particle type. In metals these excitations close to the Fermi energy are only lightly damped. On this basis many electronic properties, especially of metals, can be understood and calculated, a breakthrough which has made a considerable contribution to materials science. This book focuses on the basic principles of solid state physics and in particular on actual problems and recent applications which have not previously been reviewed. At present a common electron theory for all types of solids is developing, unifying the viewing and treatment of the electronic structure and electronic properties of metals and semiconductors.
Author : Frank Y. Fradin
Publisher : Elsevier
ISBN 13 : 1483218279
Total Pages : 461 pages
Book Rating : 4.4/5 (832 download)
Download or read book Electronic Structure and Properties written by Frank Y. Fradin and published by Elsevier. This book was released on 2013-10-22 with total page 461 pages. Available in PDF, EPUB and Kindle. Book excerpt: Treatise on Materials Science and Technology, Volume 21: Electronic Structure and Properties covers the developments in electron theory and electron spectroscopies. The book discusses the electronic structure of perfect and defective solids; the photoelectron spectroscopy as an electronic structure probe; and the electron-phonon interaction. The text describes the elastic properties of transition metals; the electrical resistivity of metals; as well as the electronic structure of point defects in metals. Metallurgists, materials scientists, materials engineers, and students involved in the related fields will find the book useful.
Author : Paul G. Mezey
Publisher : Springer Science & Business Media
ISBN 13 : 030646943X
Total Pages : 328 pages
Book Rating : 4.3/5 (64 download)
Download or read book Electron, Spin and Momentum Densities and Chemical Reactivity written by Paul G. Mezey and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.
Author : John M. Wills
Publisher : Springer Science & Business Media
ISBN 13 : 3642151442
Total Pages : 197 pages
Book Rating : 4.6/5 (421 download)
Download or read book Full-Potential Electronic Structure Method written by John M. Wills and published by Springer Science & Business Media. This book was released on 2010-12-01 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.
Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201792
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author :
Publisher : Elsevier
ISBN 13 : 0080540473
Total Pages : 805 pages
Book Rating : 4.0/5 (85 download)
Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 805 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.
Author : Victor Antonov
Publisher : Springer Science & Business Media
ISBN 13 : 1402019068
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 2006-05-05 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to review recent achievements in thetheoretical investigations of the electronic structure, optical, magneto-optical (MO), and x-ray magnetic circular dichroism (XMCD)properties of compounds and Multilayered structures.Chapter 1 of this book is of an introductory character and presentsthe theoretical foundations of the band theory of solids such as thedensity functional theory for ground state properties of solidsincluding local density approximation (LDA). It also presents somemodifications to the LDA, such as gradient correction, self-interaction correction, LDA+U method, orbital polarizationcorrection, GW approximation, and dynamical mean- field theory. Thedescription of the magneto-optical effects and linear response theoryare also presented.The book describes the MO properties for a number of 3d materials, such as elemental ferromagnetic metals (Fe, Co and Ni) andparamagnetic metals in external magnetic fields (Pd and Pt), someimportant 3d compounds such as XPt3 (X=V, Cr, Mn, Fe and Co), Heusleralloys, chromium spinel chalcogenides, MnB and strongly correlatedmagnetite Fe304. It also describes the recent achievements in both theexperimental and theoretical investigations of the electronicstructure, optical and MO properties of transition metal multilayeredstructures (MLS).The book presents also the MO properties of f band ferromagneticmaterials: Tm, Nd, Sm, Ce and La monochalcogenides, some important Y
Author : Richard M. Martin
Publisher : Cambridge University Press
ISBN 13 : 1108657478
Total Pages : 791 pages
Book Rating : 4.1/5 (86 download)
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.
Author : Gerald Segal
Publisher : Springer Science & Business Media
ISBN 13 : 1468425595
Total Pages : 319 pages
Book Rating : 4.4/5 (684 download)
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.
