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Genre/Form: Conference papers and proceedings
Kongress
Congresses
Additional Physical Format: Online version:
Conference on Computational Methods in Band Theory (1970 : Yorktown Heights, N.Y.).
Computational methods in band theory.
New York, Plenum Press, 1971
(OCoLC)610083133
Material Type: Conference publication, Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: P M Marcus; James F Janak; A R Williams; International Business Machines Corporation.; American Physical Society.
ISBN: 0306305208 9780306305207
OCLC Number: 143101
Notes: "Proceedings of a conference held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, May 14-15, 1970, under the joint sponsorship of IBM and the American Physical Society."
Description: xvi, 578 pages illustrations 26 cm.
Contents: 1. APW-OPW Methods in the Band Problem.- A Comparison of Different Computer-Oriented Methods for the Energy Bands of Solids.- Diagonalization of Hermitian Matrices; Maximization of Speed and Accuracy.- An Alternative APW Technique: Theory and Application to Copper.- An RAPW Expanded Basis Set.- New Version of the Modified Augmented-Plane-Wave Method.- Gradients of E($$\overrightarrow k$$) from the APW Determinant.- APW Pseudopotential Form Factors for the Alkali Metals.- Self-Consistent Orthogonalized-Plane-Wave Calculations.- Symmetrization Techniques in Relativistic OPW Energy Band Calculations.- Some Notes on a Modified OPW Method.- 2. KKR Methods in the Band Problem.- Recent Developments in KKR Theory.- Comments on the KKR Wavefunctions; Extension of the Spherical Wave Expansion Beyond the Muffin Tins.- Efficient Numerical Techniques for the Calculation of KKR Structure Constants.- Calculations with "Non-Muffin-Tin" Potentials by the Green's Function Method.- Phase Shift Parametrization: Band Structure of Silver.- Band Structure Calculations for Semiconductors and Insulators Using the KKR Method.- Approximate KKR Band-Structure Schemes for Transition Metals.- Optical Properties of the Alkalis Using the KKR-Z Method.- 3. LCAO Methods in the Band Problem.- Discrete Variational Method for the Energy Band Problem.- Discrete Variational Method for the Energy Band Problem with LCAO Basis and Non-spherical Local Potential.- Recent Developments in Applying and Extending the Method of Tight Binding (LCAO) to Energy-Band Calculations.- Energy Bands by the LCAO Cellular Method.- 4. Interpolation and Integration in k-Space.- Interpolation and k-Space Integration: A Review.- Gilat-Raubenheimer Methods for k-Space Integration.- The Calculation of Brillouin Zone Integrals by Interpolation Techniques.- Computational Method for Generalized Susceptibility.- LCAO Interpolation Method for Nonorthogonal Orbitals.- Interpolation in k-Space with Functions of Arbitrary Smoothness.- Exact Solution of the Two-Band Density of States Problem.- Thermoelectric Transport Coefficients of Cubic Crystals Via k-Space Integration.- 5. The Band Problem with Boundary Conditions.- Bands, Bonds, and Boundaries.- $$\overrightarrow K \cdot \overrightarrow \pi$$ Interpolation and the Calculation of Vacancy States in PbTe.- A KKR Method for Two-Dimensional Lattices and Its Application to Band Calculation.- The Propagation Matrix Method for the Band Problem with a Plane Boundary.- 6. Self-Consistency, Exchange, and Correlation.- The Self-Consistent Field Method for Crystals.- Approximations of the Exchange and Correlation Potentials.- Some Remarks on Exchange Inhomogeneity Corrections in Many-Electron Systems.- Dielectric Function of Uniform Electron Gas.- Kohn-Sham Self-Consistent Scheme Applied to the Calculation of Atomic Systems and Metallic Sodium.- A Potential Function for Band Structure Calculations.- Crystal Potentials Used in Energy Band Theory.- Single-Particle States in Many-Body Systems.- Towards Self-Consistency with the Tight Binding Approximation.- Toward Hartree-Fock Calculations for Simple Crystals.- The Use of the GI Method in Band Calculations on Solids.- List of Contributors.
Series Title: IBM research symposia series.
Responsibility: Edited by P.M. Marcus, J.F. Janak, and A.R. Williams.

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