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Electron Correlation in Molecules

Electron Correlation in Molecules Author : S. Wilson
Release : 2014-07-01
Publisher : Courier Corporation
ISBN : 0486150224
File Size : 59.11 MB
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This text addresses one of theoretical chemistry's central problems. Topics include molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, and related topics. 1984 edition.

Electron Correlations in Molecules and Solids

Electron Correlations in Molecules and Solids Author : Peter Fulde
Release : 1995
Publisher : Springer Science & Business Media
ISBN : 9783540593645
File Size : 58.53 MB
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This volume bridges the gap between quantum chemistry and solid-state theory. The text develops new concepts for treating many-body and correlation effects, and deals with applications of the theory to molecules, semiconductors, transition metals, heavy-fermion systems, and the new high-Tc superconducting materials.

Electron Correlation in Molecules and Condensed Phases

Electron Correlation in Molecules and Condensed Phases Author : Norman H. March
Release : 1996-10-31
Publisher : Springer Science & Business Media
ISBN : 9780306448447
File Size : 90.50 MB
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This reference describes the latest research on correlation effects in the multicenter problems of atoms, molecules, and solids. The author utilizes first- and second-order matrices, including the important observable electron density rho(r), and the Green function for discussing quantum computer simulations. With its focus on concepts and theories, this volume will benefit experimental physicists, materials scientists, and physical and inorganic chemists as well as graduate students.

Methods in Computational Chemistry

Methods in Computational Chemistry Author : Stephen Wilson
Release : 2013-11-11
Publisher : Springer Science & Business Media
ISBN : 148991983X
File Size : 40.99 MB
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When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.

Electron Correlations in Molecules and Solids

Electron Correlations in Molecules and Solids Author : Hans-Otto Karnath
Release : 2006
Publisher : Springer Science & Business Media
ISBN : 3540284494
File Size : 34.31 MB
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Reine Nervensache! Die Folgen, die bei Ausfällen in bestimmten Hirnregionen auftreten können, sind vielfältig und reichen von Amusie Ã1⁄4ber Neglect bis zu Störungen der Sprache und des Bewusstseins. Aber neben den durch Hirnschäden hervorgerufenen neuropsychologischen Leistungsstörungen ist auch das Verständnis der zugrunde liegenden Funktionen unverzichtbar. Daher werden klinische Störungsmuster, neuroanatomische, neurophysiologische und allgemein-psychologische Grundlagen u.a. zu folgenden Themenbereichen aufgefÃ1⁄4hrt: Sprache, visuelle Wahrnehmung, Musikwahrnehmung, Erkennen von Objekten, Gesichtern und Geräuschen. Der Einstieg in die Neuropsychologie macht Spaß: Merksätze und Zusammenfassungen erleichtern das Lernen; Fallbeispiele und Exkurse vertiefen das Wissen. Neu in der 2. Auflage: Zusätzliche Kapitel zu bildgebenden Verfahren und zur Zahlenverarbeitung und Glossar zum Nachschlagen der wichtigsten Fachbegriffe.

Electron Correlations in Solids, Molecules, and Atoms

Electron Correlations in Solids, Molecules, and Atoms Author : Jozef T. Devreese
Release : 2012-12-06
Publisher : Springer Science & Business Media
ISBN : 1461334977
File Size : 89.17 MB
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From July 20 till 31, 1981, the Advanced Study Institute on "Electron Correlations in Solids, Molecules and Atoms", sponsored by NATO, was held at the University of Antwerpen (U.I.A.), in the Conference Center Corsendonk. In the last few years, the problem of many-electron correlations has gained renewed attention, due to recent experimental and theoretic al developments. From the theoretical point of view, more sophisticated treatments of the homogeneous electron gas model evolved, including dynamical aspects of the electron correlation in the dielectric response. Furthermore, the homogeneous electron gas, which served as a model for simple metals, was extended to include spin- and charge-density waves and phasons. The concept of elementary excitations too was introduced not only in perfectly ordered metallic crystals, but also in magnetic alloys, in liquid metals and alloys, in semiconductors, and even in molecules and atoms. Fairly accurate quantitative calculations of these effects recently became possible, ranging from plasmon frequencies in atoms, over dielectric response of semiconduc tors and resistivity in magnetic alloys to electron-hole liquids and their phase separation. The recent technological evolution allowed for more accurate measurements in previously unaccessible domains, e.g. X-ray scatter ing and fast electron energy loss at large wavevector. Moreover, these new developments opened new perspectives in physics, accompany ing or even introducing the new concepts which also evolved in the theory.

Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry

Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry Author :
Release : 2016-01-28
Publisher : Academic Press
ISBN : 0128030615
File Size : 73.22 MB
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Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.

Relativistic and Electron Correlation Effects in Molecules and Solids

Relativistic and Electron Correlation Effects in Molecules and Solids Author : G.L. Malli
Release : 2013-06-25
Publisher : Springer
ISBN : 9781489913425
File Size : 72.33 MB
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70). Molecules and clusters containing heavy elements are of crucial importance in a number of areas of Chemistry and Physics such as nuclear fuels, catalysis, surface science, etc.">

The NATO Advanced Study Institute (ASI) on "[email protected] and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, D. Reidel Publishin~ Company, Vol C133, Dordrecht, The Netherlands 1984]. However, during the last five years, it has become clear that the relativistic and electron correlation effects must be included in the theoretical treatment of many-electron molecules and solids of heavy elements (with Z > 70). Molecules and clusters containing heavy elements are of crucial importance in a number of areas of Chemistry and Physics such as nuclear fuels, catalysis, surface science, etc.

Lecture Notes on Electron Correlation and Magnetism

Lecture Notes on Electron Correlation and Magnetism Author : Patrik Fazekas
Release : 1999
Publisher : World Scientific
ISBN : 9812386270
File Size : 86.31 MB
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This volume attempts to fill the gap between standard introductions to solid state physics, and textbooks which give a sophisticated treatment of strongly correlated systems. Starting with the basics of the microscopic theory of magnetism, one proceeds with relatively elementary arguments to such topics of current interest as the Mott transition, heavy fermions, and quantum magnetism. The basic approach is that magnetism is one of the manifestations of electronOCoelectron interaction, and its treatment should be part of a general discussion of electron correlation effects. Though the text is primarily theoretical, a large number of illustrative examples are brought from the experimental literature. There are many problems, with detailed solutions. The book is based on the material of lectures given at the Diploma Course of the International Center for Theoretical Physics, Trieste, and later at the Technical University and the R. EAtvAs University of Budapest, Hungary. Sample Chapter(s). Chapter 1.1: Magnetism and Other Effects of Electron-Electron Interaction (483 KB). Chapter 1.2: Sources of Magnetic Fields (311 KB). Chapter 1.3: Getting Acquainted: Magnetite (692 KB). Chapter 1.4: Variety of Correlated Systems: An Outline of the Course (307 KB). Contents: Atoms, Ions, and Molecules; Crystal Field Theory; Mott Transition and Hubbard Model; Mott Insulators; Heinsenberg Magnets; Itinerant Electron Magnetism; Ferromagnetism in Hubbard Models; The Gutzwiller Variational Method; The Correlated Metallic State; Mixed Valence and Heavy Fermions; Quantum Hall Effect; Hydrogen Atom; Single-Spin-Flip Ansatz; Gutzwiller Approximation; SchriefferOCoWolff Transformation. Readership: Graduate students and researchers in condensed matter physics."

Electron Correlation Methodology

Electron Correlation Methodology Author : Angela K. Wilson
Release : 2007
Publisher : Amer Chemical Society
ISBN :
File Size : 47.79 MB
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Modeling is becoming a significant component in the design and analysis of chemical systems in areas such as catalysis, nanomaterials, and biological systems. With rapidly advancing technology, there is an increasing need to model molecules that are quite large and complex, and to model such systems with reasonable accuracy. However, computational methods are generally more numerous and reliable for lighter, smaller molecules since calculations on smaller molecules are less computationally demanding than for larger molecules, and can take advantage of high accuracy, but prohibitively expensive, computational approaches. Two widely used approaches for chemical modeling are ab initio correlated methods and density functional theory. Though there is great interest in using these methods for high accuracy calculations on increasingly larger and more complex chemical systems, each approach currently has limitations. Ab initio methods suffer from a high "N-scaling" problem, where the N-scaling represents the computational cost (memory, disk space, and time requirements of the calculations), thus making high accuracy calculations. Density functional methods have a much lower N-scaling, and thus calculations can be done on much larger molecules. Unfortunately, density functional calculations are generally not as reliable as ab initio approaches, and sometimes, at best can only provide a qualitative description of properties of interest. This volume brings together researchers from throughout the world to assess recent progress in the field of electronic structure methodology, focusing upon ab initio and density functional developments, and to discuss future direction. This publication will impact a number of fields including computational chemistry, organic chemistry, and inorganic chemistry. It will help to provide a closer commonality of ab initio and density functional approaches, as it brings together many of the top senior and junior scientists in both fields to address a common problem: high accuracy modeling of larger chemical systems.

Electron Correlation Dynamics in Atomic Collisions

Electron Correlation Dynamics in Atomic Collisions Author : J. H. McGuire
Release : 2005-12-15
Publisher : Cambridge University Press
ISBN : 9780521018593
File Size : 72.55 MB
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Describes the dynamics of electron correlation in multi-electron transitions in atomic, molecular and optical physics.

Electron Correlations and Materials Properties

Electron Correlations and Materials Properties Author : A. Gonis
Release : 2012-12-06
Publisher : Springer Science & Business Media
ISBN : 1461547156
File Size : 77.27 MB
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This volume, the proceedings of a 1998 international workshop, provides experimental evidence of the effects of correlation on the physical, chemical, and mechanical properties of materials, as well as the theoretical/computational methodology that has been developed for their study.

Electronic Correlation Mapping

Electronic Correlation Mapping Author : Jamal Berakdar
Release : 2008-07-11
Publisher : John Wiley & Sons
ISBN : 3527618538
File Size : 59.29 MB
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An up-to-date selection of applications of correlation spectroscopy, in particular as far as the mapping of properties of correlated many-body systems is concerned. The book starts with a qualitative analysis of the outcome of the two-particle correlation spectroscopy of localized and delocalized electronic systems as they occur in atoms and solids. The second chapter addresses how spin-dependent interactions can be imaged by means of correlation spectroscopy, both in spin-polarized and extended systems. A further chapter discusses possible pathways for the production of interacting two-particle continuum states. After presenting some established ways of quantifying electronic correlations and pointing out the relationship to correlation spectroscopy, the author addresses in a separate chapter the electron-electron interaction in extended systems, and illustrates the ideas by some applications to fullerenes and metal clusters. The last two chapters are devoted to the investigation of the potential of two-particle spectroscopy in studying ordered surfaces and disordered samples. Throughout the book the material is analyzed using rather qualitative arguments, and the results of more sophisticated theories serve the purpose of endorsing the suggested physical scenarios. The foundations of some of these theories have been presented in a corresponding volume entitled "Concepts of Highly Excited Electronic Systems" (3-527-40335-3).

Electron Correlation in New Materials and Nanosystems

Electron Correlation in New Materials and Nanosystems Author : Kurt Scharnberg
Release : 2007-05-24
Publisher : Springer Science & Business Media
ISBN : 1402056591
File Size : 75.33 MB
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The articles collected in this book cover a wide range of materials with extraordinary superconducting and magnetic properties. For many of the materials studied, strong electronic correlations provide a link between these two phenomena which were long thought to be highly antagonistic. The book reports both the progress in our understanding of fundamental physical processes and the advances made towards the development of devices.

Methods in Computational Chemistry

Methods in Computational Chemistry Author : Stephen Wilson
Release : 1987-11-30
Publisher : Springer
ISBN :
File Size : 31.84 MB
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When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.

Handbook of Molecular Physics and Quantum Chemistry, 3 Volume Set

Handbook of Molecular Physics and Quantum Chemistry, 3 Volume Set Author : Peter F. Bernath
Release : 2003-03-07
Publisher : Wiley
ISBN : 9780471623748
File Size : 81.54 MB
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Published in three volumes, this comprehensive reference work brings together in a single source for the first time, a detailed presentation of the most important theoretical concepts and methods for the study of molecules and molecular systems. The logical format of the Handbook allows the reader to progress from the foundations of the field to the most important and exciting areas of current research. Edited and written by an outstanding international team, and containing over 100 articles written by more than 50 contributors, it will be invaluable for both the expert researcher and the graduate student or postdoctoral worker active in any of the broad range of fields where these concepts and methods are important. Comprises three themed volumes: * Fundamentals * Molecular Electronic Structure * Molecules in the Physico-Chemical Environment: Spectroscopy, Dynamics and Bulk Properties * Presents detailed articles covering the key topics, presented in a didactic manner * Focuses both on theory and the relation of experiment to theory Volume 1, Fundamentals presents the foundations of molecular physics and quantum chemistry. It consists of 7 parts arranged as follows:- Part 1 Introduction Part 2 Elements of Quantum Mechanics Part 3 Orbital Models for Atomic, Molecular and Crystal Structure Part 4 Symmetry Groups and Molecular Structure Part 5 Second Quantization and Many-Body Methods Part 6 Approximate Separation of Electronic and Nuclear Motion Part 7 Quantum Electrodynamics of Atoms and Molecules The central problem of molecular physics and quantum chemistry is the description of atomic and molecular electronic structure. The development of appropriate models for the description of the effects of electron correlation and of relativity are key components of the analysis. Volume 2, Molecular Electronic Structure, addresses these topics, and consists of 7 parts arranged as follows: Part 1 Approximation methods Part 2 Orbital Models and Generalized Product Functions Part 3 Electron correlation Part 4 Relativistic molecular electronic structure Part 5 Electronic structure of large molecules Part 6 Computational quantum chemistry Part 7 Visualization and interpretation of molecular electronic structure In reality no molecular system exists in isolation. Molecules interact with other atoms and molecules, and with their environment. Volume 3, Molecules in the Physico-Chemical Environment - Spectroscopy, Dynamics and Bulk Properties, consists of 7 parts arranged as follows:- Part 1 Response theory and propagator methods Part 2 Interactions between molecules Part 3 Molecules in different environments Part 4 Molecular Electronic spectra Part 5 Atomic Spectroscopy and Molecular Vibration-Rotation Spectroscopy Part 6 Molecular dynamics and dynamical processes Part 7 Bulk properties