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Electrons in Finite and Infinite Structures
This book contains the transcripts of the lectures presented at the NATO Advanced Study Institute on "Electrons in Finite and Infinite Structures," held at the State University of Ghent, Belgium, August 30-September 11, 1976. Over the last few years substantial progress has been made in the description and the understanding of the behavior of electrons in extended bodies. This includes the study of the energy spectrum of electrons in large molecules, perfect as well as imperfect crys tals, and disordered alloys. Not only local potential techniques but also the many-body aspects are discussed in detail. As atomic, molecular, and solid state physics involve common techniques and insights, we b...
Alloy Phase Stability
One of the ultimate goals of materials research is to develop a fun damental and predictive understanding of the physical and metallurgical properties of metals and alloys. Such an understanding can then be used in the design of materials having novel properties or combinations of proper ties designed to meet specific engineering applications. The development of new and useful alloy systems and the elucidation of their properties are the domain of metallurgy. Traditionally, the search for new alloy systems has been conducted largely on a trial and error basis, guided by the skill and intuition of the metallurgist, large volumes of experimental data, the principles of 19th century thermodynam...
Statics and Dynamics of Alloy Phase Transformations
The study of phase transformations in substitutional alloys, including order disorder phenomena and structural transformations, plays a crucial role in understanding the physical and mechanical properties of materials, and in designing alloys with desired technologically important characteristics. Indeed, most of the physical properties, including equilibrium properties, transport, magnetic, vibrational as well as mechanical properties of alloys are often controlled by and are highly sensitive to the existence of ordered compounds and to the occurrence of structural transformations. Correspondingly, the alloy designer facing the task of processing new high-performance materials with properti...
Solvable Models in Quantum Mechanics
"This monograph presents a detailed study of a class of solvable models in quantum mechanics that describe the motion of a particle in a potential having support at the positions of a discrete (finite or infinite) set of point sources. Both situations–where the strengths of the sources and their locations are precisely known and where these are only known with a given probability distribution–are covered. The authors present a systematic mathematical approach to these models and illustrate its connections with previous heuristic derivations and computations. Results obtained by different methods in disparate contexts are thus unified and a systematic control over approximations to the mo...
Progress in Computational Physics of Matter
The aim of the book is to describe some of the recent advances, through computer simulation in a broad sense, in the understanding of the complex processes occurring in solids and liquids.The rapid growth of computer power, including the new parallel processors, has stimulated a ferment of new theoretical and computational ideas, which have been developed in particular by the authors in a pluriennal research project supported by Consiglio Nazionale delle Ricerche (CNR) for the development of novel software for large scale computations.The book will cover advances in ab initio (Car-Parrinello) molecular dynamics, quantum monte carlo simulations, self-consistent density functional computation ...
Metallic Alloys: Experimental and Theoretical Perspectives
The development of new materials is recognized as one of the major elements in the overall technological evolution that must go on in order to sustain and even improve the quality of life for citizens of all nations. There are many components to this development, but one is to achieve a better understanding of the properties of materials using the most sophisticated scientific tools that are available. As condensed matter physicists and materials scientists work toward this goal, they find that it is useful to divide their efforts and focus on specific areas, because certain analytical and theoretical techniques will be more useful for the study of one class of materials than another. One su...
Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys"
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Atomistic Simulation of Materials
This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
The Electronic Structure of Complex Systems
We present here the transcripts of lectures and talks which were delivered at the NATO ADVANCED STUDY INSTITUTE "Electronic Structure of Complex Systems" held at the State University of Ghent, Belgium during the period July 12-23, 1982. The aim of these lectures was to highlight some of the current progress in our understanding of the electronic structure of com plex systems. A massive leap forward is obtained in bandstructure calculations with the advent of linear methods. The bandtheory also profitted tremendously from the recent developments in the density functional theories for the properties of the interacting electron gas in the presence of an external field of ions. The means of per ...
Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry
This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO,...
