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Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys"

1995-02-23 Science
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Release : 1995-02-23
Genre : Science
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Book Rating : 278/5 ( reviews)

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Book Synopsis Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys" by : Ole Krogh Andersen

Download or read book Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys" written by Ole Krogh Andersen. This book was released on 1995-02-23. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Lectures on Methods of Electronic Structure Calculations

1994 Science
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Release : 1994
Genre : Science
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Book Rating : 852/5 ( reviews)

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Book Synopsis Lectures on Methods of Electronic Structure Calculations by : Vijay Kumar

Download or read book Lectures on Methods of Electronic Structure Calculations written by Vijay Kumar. This book was released on 1994. Available in PDF, EPUB and Kindle. Book excerpt:

American Book Publishing Record

1995 American literature
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Release : 1995
Genre : American literature
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Book Synopsis American Book Publishing Record by :

Download or read book American Book Publishing Record written by . This book was released on 1995. Available in PDF, EPUB and Kindle. Book excerpt:

Electronic Structure of Disordered Alloys, Surfaces and Interfaces

2013-11-27 Science
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Release : 2013-11-27
Genre : Science
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Book Rating : 554/5 ( reviews)

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Book Synopsis Electronic Structure of Disordered Alloys, Surfaces and Interfaces by : Ilja Turek

Download or read book Electronic Structure of Disordered Alloys, Surfaces and Interfaces written by Ilja Turek. This book was released on 2013-11-27. Available in PDF, EPUB and Kindle. Book excerpt: At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use because they require an excessive number of atoms per elementary cell, and are not able to account fully for e.g. substitu tional disorder and the true semiinfinite geometry of surfaces. Such problems can be solved more appropriately by Green function techniques and multiple scattering formalism.

Methods of Electronic Structure Theory

2013-06-29 Science
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Release : 2013-06-29
Genre : Science
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Book Rating : 874/5 ( reviews)

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Book Synopsis Methods of Electronic Structure Theory by : Henry F. Schaefer

Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer. This book was released on 2013-06-29. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

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