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BL
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| Record Number
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974190
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b728560
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| Title & Author
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Full-potential electronic structure method : : energy and force calculations with density functional and dynamical mean field theory /\ John M. Wills [and others].
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| Publication Statement
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Berlin ;Heidelberg ;New York :: Springer,, ©2010.
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| Series Statement
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Springer series in solid-state sciences ;; 167
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| Page. NO
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1 online resource (xii, 197 pages) :: illustrations (some color)
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| ISBN
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1283077485
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: 3642151442
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: 6613077488
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: 9781283077484
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: 9783642151446
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: 9786613077486
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3642151434
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9783642151439
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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Cover13; -- Preface -- Contents -- Part I Formalisms -- 1 Introductory Information -- 1.1 Objectives and What You Will Learn from Reading This Book -- 1.2 On Units -- 1.3 Obtaining RSPt and the RSPt Web Site -- 1.4 A Short Comment on the History of Linear Muffin-Tin Orbitals and RSPt -- 2 Density Functional Theory and the Kohn -- Sham Equation -- 2.1 The Many-Particle Problem -- 2.2 Early Attempts to Solve the Many-Particle Problem -- 2.3 Density Functional Theory -- 3 Consequences of Infinite Crystals and Symmetries -- 4 Introduction to Electronic Structure Theory -- 4.1 Born -- Oppenheimer Approximation and One-Electron Theory -- 4.2 Born -- von Karman Boundary Condition and Bloch Waves -- 4.3 Energy Bands and the Fermi Level -- 4.4 Different Types of k-Space Integration -- 4.5 Self-Consistent Fields -- 4.6 Rayleigh -- Ritz Variational Procedure -- 5 Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation -- 5.1 Muffin-Tin Methods -- 6 The Full-Potential Electronic Structure Problem and RSPt -- 6.1 General Aspects -- 6.2 Symmetric Functions in RSPt -- 6.3 Basis Functions -- 6.4 Matrix Elements -- 6.5 Charge Density -- 6.6 Core States -- 6.7 Potential -- 6.8 All-Electron Force Calculations -- 7 Dynamical Mean Field Theory -- 7.1 Strong Correlations -- 7.2 LDA/GGA+DMFT Method -- 7.3 Implementation -- 7.4 Examples -- 8 Implementation -- 8.1 Fortran-C Interface -- 8.2 Diagonalization -- 8.3 Fast Fourier Transforms -- 8.4 Parallelization -- 9 Obtaining RSPt from the Web -- 9.1 Installing RSPt -- 9.2 Running RSPt -- Part II Applications -- 10 Total Energy and Forces: Some Numerical Examples -- 10.1 Equation of State -- 10.2 Phonon Calculations -- 11 Chemical Bonding of Solids -- 11.1 Electron Densities -- 11.2 Crystal Orbital Overlap Population (COOP) -- 11.3 Equilibrium Volumes of Materials -- 11.4 Cohesive Energy -- 11.5 Structural Stability and Pressure-Induced Phase Transitions -- 11.6 Valence Configuration of f-Elements -- 11.7 Elastic Constants -- 12 Magnetism -- 12.1 Spin and Orbital Moments of Itinerant Electron Systems -- 12.2 Magnetic Anisotropy Energy -- 12.3 Magnetism of Nano-objects -- 13 Excitated State Properties -- 13.1 Phenomenology -- 13.2 Excited States with DFT: A Contradiction in Terms? -- 13.3 Quasiparticle Theory versus the Local Density Approximation -- 13.4 Calculation of the Dielectric Function -- 13.5 Optical Properties of Semiconductors -- 13.6 Optical Properties of Metals -- 13.7 Magneto-optical Properties -- 13.8 X-Ray Absorption and X-Ray Magnetic Circular Dichroism -- 14 A Database of Electronic Structures -- 14.1 Database Generation -- 14.2 Data-Mining: An Example from Scintillating Materials -- 15 Future Developments and Outlook -- References -- Index.
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| Abstract
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This book covers the theory of electronic structure of materials, with special emphasis on the usage of linear muffin-tin orbitals. Methodological aspects are given in detail as are examples of the method when applied to various materials. Different exchange and correlation functionals are described and how they are implemented within the basis of linear muffin-tin orbitals. Functionals covered are the local spin density approximation, generalised gradient approximation, self-interaction correction and dynamical mean field theory.
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| Subject
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Density functionals-- Data processing.
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Electronic structure.
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Mean field theory-- Data processing.
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Dichtefunktionalformalismus
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Electronic structure.
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Elektronenstruktur
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Mean-Field-Theorie
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Physique.
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SCIENCE-- Nanoscience.
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| Dewey Classification
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530.4/11
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| LC Classification
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QC176.8.E4F85 2010
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| Added Entry
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Wills, John Michael.
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