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Author: Paul M. Marcus Publisher: Springer Science & Business Media ISBN: 1468418904 Category : Science Languages : en Pages : 582
Book Description
This volume contains the papers presented at the Conference on Computational Methods in Band Theory sponsored jointly by IBM and the American Physical Society and held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, on May 14-15, 1970. The purpose of the conference was a sharing of information on the computational problems involved in relating models for the electron-electron and electron-ion interactions to experimentally measurable quantities. The papers comprising this volume therefore present up-to-date methodology for the calculation of single-particle energies and wave functions for periodic and near-periodic systems, the integration over these states required to describe experiment, and computationally practicable procedures for the introduction of exchange and correlation and the achievement of self-consistency. The proceedings is actually an expansion of the conference in that, unlike the oral presentations, the papers were not limited as to length. Furthermore, time was allowed after the conference to permit the papers to be written with the conference in retrospect, and five "prepared discussion" papers written by attendees of the conference but not on the original program are included. The latter are indicated in the table of contents by asterisks. The explicit emphasis of the conference on comparison of technique generated much lively argument, which is surely an indi cation of the current interest in the subject and the vigor of those working in it. It is our hope that the proceedings will make these comparisons available to the widest possible audience.
Author: Paul M. Marcus Publisher: Springer Science & Business Media ISBN: 1468418904 Category : Science Languages : en Pages : 582
Book Description
This volume contains the papers presented at the Conference on Computational Methods in Band Theory sponsored jointly by IBM and the American Physical Society and held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, on May 14-15, 1970. The purpose of the conference was a sharing of information on the computational problems involved in relating models for the electron-electron and electron-ion interactions to experimentally measurable quantities. The papers comprising this volume therefore present up-to-date methodology for the calculation of single-particle energies and wave functions for periodic and near-periodic systems, the integration over these states required to describe experiment, and computationally practicable procedures for the introduction of exchange and correlation and the achievement of self-consistency. The proceedings is actually an expansion of the conference in that, unlike the oral presentations, the papers were not limited as to length. Furthermore, time was allowed after the conference to permit the papers to be written with the conference in retrospect, and five "prepared discussion" papers written by attendees of the conference but not on the original program are included. The latter are indicated in the table of contents by asterisks. The explicit emphasis of the conference on comparison of technique generated much lively argument, which is surely an indi cation of the current interest in the subject and the vigor of those working in it. It is our hope that the proceedings will make these comparisons available to the widest possible audience.
Author: A.A. Katsnelson Publisher: Springer Science & Business Media ISBN: 9780883188651 Category : Science Languages : en Pages : 220
Book Description
"Blurb & Contents" This current and comprehensive treatment of the physics of small- amplitude waves in hot magnetized plasmas provides a thorough update of the author's classic Theory of Plasma Waves. New topics include quasi-linear theory, inhomogeneous plasmas, collisions, absolute and convective instability, and mode conversion. Valuable for graduates and advanced undergraduates and an indispensable reference work for researchers in plasmas, controlled fusion, and space science.
Author: V V Nemoshkalenko Publisher: CRC Press ISBN: 9789056990947 Category : Science Languages : en Pages : 272
Book Description
The combination of theoretical physics methods, numerical mathematics and computers has given rise to a new field of physics known as "computational physics." The purpose of this monograph is to present the various methods of computational physics, in particular the methods of band theory. The first chapter of the book provides an introduction to the field and presents the theoretical foundations of band theory. In the second and third chapters the authors describe both traditional and more modern methods of band theory and include practical recommendations for their use. Methods which are discussed include APW (augmented plane wave), Green's function method, LMTO (linear method of MT- orbitals), LKKR (linear Korringer, Kohn and Rostocker method), LAPW (linear augmented plane wave), ASW (augmented spherical waves), and LASO (linear method of augmented Slater orbitals). Great attention is paid to the practical aspects of these theories and the book is structured in such a way as to enable the reader to use any method in practice without reference to other sources.
Author: I. M. Tsidilkovski Publisher: Elsevier ISBN: 1483157865 Category : Science Languages : en Pages : 417
Book Description
Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillations, magnetophonon resonance, and magneto-optical phenomena are discussed. Experimental physicists, theoretical physicists, students and research workers, and engineers working in the field of semiconductor electronics will find this book a great source of vital information.
Author: Gerald Segal Publisher: Springer Science & Business Media ISBN: 1468425560 Category : Science Languages : en Pages : 285
Book Description
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author: T.J. Wieting Publisher: Springer Science & Business Media ISBN: 9400993706 Category : Science Languages : en Pages : 483
Book Description
This volume is devoted to the electron and phonon energy states of inorganic layered crystals. The distinctive feature of these low-dimensional materials is their easy mechanical cleavage along planes parallel to the layers. This feature implies that the chemical binding within each layer is much stronger than the binding between layers and that some, but not necessarily all, physical properties of layered crystals have two-dimensional character. In Wyckoff's Crystal Structures, SiC and related com pounds are regarded as layered structures, because their atomic layers are alternately stacked according to the requirements of cubic and hexagonal close-packing. How ever, the uniform (tetrahedral) coordination of the atoms in these compounds excludes the kind of structural anisotropy that is fundamental to the materials dis cussed in this volume. An individual layer of a layered crystal may be composed of either a single sheet of atoms, as in graphite, or a set of up to five atomic sheets, as in Bi2 Te3' A layer may also have more complicated arrangements of the atoms, as we find for example in Sb S . But the unique feature common to all these materials is 2 3 the structural anisotropy, which directly affects their electronic and vibrational properties. The nature of the weak interlayer coupling is not very well understood, despite the frequent attribution of the coupling in the literature to van der Waals forces. Two main facts, however, have emerged from all studies.
Author: Igor Tsukerman Publisher: Springer Nature ISBN: 3030438937 Category : Science Languages : en Pages : 725
Book Description
Positioning itself at the common boundaries of several disciplines, this work provides new perspectives on modern nanoscale problems where fundamental science meets technology and computer modeling. In addition to well-known computational techniques such as finite-difference schemes and Ewald summation, the book presents a new finite-difference calculus of Flexible Local Approximation Methods (FLAME) that qualitatively improves the numerical accuracy in a variety of problems.
Author: Hans L. Skriver Publisher: Springer Science & Business Media ISBN: 3642818447 Category : Science Languages : en Pages : 293
Book Description
The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods' a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.
Author: Paul M. Marcus
Author: Paul M. Marcus
Author: Paul M Marcus
Author: A.A. Katsnelson
Author: V V Nemoshkalenko
Author: I. M. Tsidilkovski
Author: 
Author: Gerald Segal
Author: T.J. Wieting
Author: Igor Tsukerman
Author: Hans L. Skriver