Electron Density
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The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State
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Author : N.I. Gidopoulos
language : en
Publisher: Springer Science & Business Media
Release Date : 2003-11-30
The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State written by N.I. Gidopoulos and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-11-30 with Science categories.
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.
Electron Density
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Author : Pratim Kumar Chattaraj
language : en
Publisher: John Wiley & Sons
Release Date : 2024-09-30
Electron Density written by Pratim Kumar Chattaraj and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-09-30 with Science categories.
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
A Matter Of Density
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Author : N. Sukumar
language : en
Publisher: John Wiley & Sons
Release Date : 2012-09-18
A Matter Of Density written by N. Sukumar and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-18 with Science categories.
The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.
Nuclear Science Abstracts
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Author :
language : en
Publisher:
Release Date : 1971
Nuclear Science Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1971 with Nuclear energy categories.
NSA is a comprehensive collection of international nuclear science and technology literature for the period 1948 through 1976, pre-dating the prestigious INIS database, which began in 1970. NSA existed as a printed product (Volumes 1-33) initially, created by DOE's predecessor, the U.S. Atomic Energy Commission (AEC). NSA includes citations to scientific and technical reports from the AEC, the U.S. Energy Research and Development Administration and its contractors, plus other agencies and international organizations, universities, and industrial and research organizations. References to books, conference proceedings, papers, patents, dissertations, engineering drawings, and journal articles from worldwide sources are also included. Abstracts and full text are provided if available.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1967
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1967 with Aeronautics categories.
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Electron Density And Chemical Bonding Ii
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Author : Dietmar Stalke
language : en
Publisher: Springer
Release Date : 2012-06-05
Electron Density And Chemical Bonding Ii written by Dietmar Stalke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-05 with Science categories.
T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.- B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.- B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.- S. Fux, M. Reiher: Electron Density in Quantum Theory.- K. Meindl, J.Henn: Residual Density Analysis.- C. Gatti: The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities.
Electron Density And Chemical Bonding
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Author : Dietmar Stalke
language : en
Publisher:
Release Date : 2012
Electron Density And Chemical Bonding written by Dietmar Stalke and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Chemical bonds categories.
Electron And Magnetization Densities In Molecules And Crystals
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Author : Pierre Becker
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
Electron And Magnetization Densities In Molecules And Crystals written by Pierre Becker and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Technology & Engineering categories.
The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International School that reviews the status of the art in the domain of "ELECTRON AND MAGNETIZATION DENSITIES IN MOLECULES AND CRYSTALS". This was made possible through the generous effort of N.A.T.O. 's Scientific Affairs Division, and I would specially thank Dr. T. KESTER, the head of this Division, for his help and competence. An Advanced Study Institute was thus held in ARLES, south France, from the 16th to the 31st of August 1978.
Electronic Density Functional Theory
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Author : John F. Dobson
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Electronic Density Functional Theory written by John F. Dobson and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).
Electron Density And Chemical Bonding I
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Author : Dietmar Stalke
language : en
Publisher: Springer
Release Date : 2012-06-05
Electron Density And Chemical Bonding I written by Dietmar Stalke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-05 with Science categories.
D. Stalke, U. Flierler: More than Just Distances from Electron Density Studies.- A.O. Madsen: Modeling and Analysis of Hydrogen Atoms.- B.B. Iversen/J. Overgaard: Charge Density Methods in Hydrogen Bond Studies.- U. Flierler, D. Stalke: Some Main Group Chemical Perceptions in the Light of Experimental Charge Density Investigations.- D. Leusser: Electronic Structure and Chemical Properties of Lithium Organics Seen Through the Glasses of Charge Density.- L. J. Farrugia, P. Macchi: Bond Orders in Metal–Metal Interactions Through Electron Density Analysis.- W. Scherer, V. Herz, Ch. Hauf: On the Nature of β-Agostic Interactions: A Comparison Between the Molecular Orbital and Charge Density Picture.