Electron Density
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Electron Density
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Author : Pratim Kumar Chattaraj
language : en
Publisher: John Wiley & Sons
Release Date : 2024-07-10
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 2024-07-10 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.
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 Distributions In Molecules
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Author : F. L. Hirshfeld
language : en
Publisher: CRC Press
Release Date : 1991
Electron Density Distributions In Molecules written by F. L. Hirshfeld and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Science categories.
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 : 2013-03-09
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 2013-03-09 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.
Many Electron Densities And Reduced Density Matrices
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Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2000-09-30
Many Electron Densities And Reduced Density Matrices written by Jerzy Cioslowski 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 2000-09-30 with Science categories.
Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.
Electronic Structure Crystallography And Functional Motifs Of Materials
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Author : Guo-Cong Guo
language : en
Publisher: John Wiley & Sons
Release Date : 2024-01-08
Electronic Structure Crystallography And Functional Motifs Of Materials written by Guo-Cong Guo 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 2024-01-08 with Science categories.
Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.
Nasa Thesaurus
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Author :
language : en
Publisher:
Release Date : 1967
Nasa Thesaurus 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.
Introduction To Modern Inorganic Chemistry 6th Edition
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Author : R.A. Mackay
language : en
Publisher: CRC Press
Release Date : 2017-12-21
Introduction To Modern Inorganic Chemistry 6th Edition written by R.A. Mackay and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-12-21 with Science categories.
This popular and comprehensive textbook provides all the basic information on inorganic chemistry that undergraduates need to know. For this sixth edition, the contents have undergone a complete revision to reflect progress in areas of research, new and modified techniques and their applications, and use of software packages. Introduction to Modern Inorganic Chemistry begins by explaining the electronic structure and properties of atoms, then describes the principles of bonding in diatomic and polyatomic covalent molecules, the solid state, and solution chemistry. Further on in the book, the general properties of the periodic table are studied along with specific elements and groups such as hydrogen, the 's' elements, the lanthanides, the actinides, the transition metals, and the "p" block. Simple and advanced examples are mixed throughout to increase the depth of students' understanding. This edition has a completely new layout including revised artwork, case study boxes, technical notes, and examples. All of the problems have been revised and extended and include notes to assist with approaches and solutions. It is an excellent tool to help students see how inorganic chemistry applies to medicine, the environment, and biological topics.
Nuclear Science Abstracts
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Author :
language : en
Publisher:
Release Date : 1973
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 1973 with Nuclear energy categories.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1972
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 1972 with Aeronautics categories.