Full-Potential Electronic Structure Method
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1 Springer Series in Solid-State Sciences 167 Full-Potential Electronic Structure Method Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory Bearbeitet von John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev 1. Auflage Buch. xii, 200 S. Hardcover ISBN Format (B x L): 15,5 x 23,5 cm Gewicht: 524 g Weitere Fachgebiete > Physik, Astronomie > Angewandte Physik > Chemische Physik schnell und portofrei erhältlich bei Die Online-Fachbuchhandlung beck-shop.de ist spezialisiert auf Fachbücher, insbesondere Recht, Steuern und Wirtschaft. Im Sortiment finden Sie alle Medien (Bücher, Zeitschriften, CDs, ebooks, etc.) aller Verlage. Ergänzt wird das Programm durch Services wie Neuerscheinungsdienst oder Zusammenstellungen von Büchern zu Sonderpreisen. Der Shop führt mehr als 8 Millionen Produkte.
2 Contents Part I Formalisms 1 Introductory Information Objectives and What You Will Learn from Reading This Book OnUnits Obtaining RSPt and the RSPt Web Site A Short Comment on the History of Linear Muffin-Tin Orbitals and RSPt Density Functional Theory and the Kohn Sham Equation TheMany-ParticleProblem Early Attempts to Solve the Many-Particle Problem Free Electron Model The Hartree and Hartree Fock Approaches Thomas Fermi Theory Density Functional Theory Hohenberg Kohn Theory The Kohn Sham Equation Approximations to E xc [n] Consequences of Infinite Crystals and Symmetries Introduction to Electronic Structure Theory Born Oppenheimer Approximation and One-Electron Theory Born von Karman Boundary Condition and Bloch Waves EnergyBandsandtheFermiLevel Different Types of k-space Integration Self-ConsistentFields Rayleigh Ritz Variational Procedure
3 X Contents 5 Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation Muffin-TinMethods The Korringa, Kohn, and Rostoker (KKR) Method The KKR-ASA Method The LMTO-ASA Method Matrix Elements of the Hamiltonian Logarithmic Derivatives and Choice of the Linearization Energies Advantages of LMTO-ASA Method The Full-Potential Electronic Structure Problem and RSPt General Aspects Notation Dividing Space: The Muffin-Tin Geometry A Note on the Language of FPLMTO Methods Symmetric Functions in RSPt The Fourier Grid for Symmetric Functions in RSPt Basis Functions Muffin-Tin Orbitals FP-LMTO Basis Functions Choosing a Basis Set Choosing Basis Parameters MatrixElements Muffin-Tin Matrix Elements Interstitial Matrix Elements ChargeDensity Core States Potential Coulomb Potential Density Gradients All-Electron Force Calculations Symmetry Helmann Feynman and Incomplete Basis Set Contributions Dynamical Mean Field Theory Strong Correlations LDA/GGA+DMFTMethod LDA/GGA+U Hamiltonian LDA/GGA+DMFT Equations Implementation Using the LMTO Basis Set Correlated Orbitals Other Technical Details
4 Contents XI 7.4 Examples Body-Centered Cubic Iron Systems Close to Localization, the Hubbard-I Approximation Implementation Fortran-CInterface Diagonalization FastFourierTransforms Parallelization Obtaining RSPt from the Web Installing RSPt Running RSPt Part II Applications 10 Total Energy and Forces: Some Numerical Examples Equation of State Convergence Phonon Calculations Chemical Bonding of Solids Electron Densities Crystal Orbital Overlap Population (COOP) Equilibrium Volumes of Materials Transition Metals Lanthanides and Actinides Compounds Cohesive Energy Structural Stability and Pressure-Induced Phase Transitions An sp-bonded Material, Ca Transition Metals Systems with f-electrons Valence Configuration of f-elements Elastic Constants Magnetism Spin and Orbital Moments of Itinerant Electron Systems Symmetry Aspects of Relativistic Spin-Polarized Calculations Elements and Compounds Surfaces Magnetic Anisotropy Energy
5 XII Contents k-space Convergence MAE of hcp Gd Magnetism of Nano-objects Excitated State Properties Phenomenology Index of Refraction and Attenuation Coefficient Reflectivity Absorption Coefficient Energy Loss Faraday Effect Magneto-optical Kerr Effect Excited States with DFT: A Contradiction in Terms? Quasiparticle Theory versus the Local Density Approximation Calculation of the Dielectric Function Dynamical Dielectric Function Momentum Matrix Elements Velocity Operator and Sum Rules Optical Properties of Semiconductors Optical Properties of Metals Magneto-optical Properties X-Ray Absorption and X-Ray Magnetic Circular Dichroism The XMCD Formalism The XMCD Sum Rules A Database of Electronic Structures Database Generation Data-Mining: An Example from Scintillating Materials Future Developments and Outlook References Index...195
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