Methods of Electronic Structure Calculations

By: KUMAR V

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Hardcover | 1 December 1994

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396 Pages

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22.86 x 15.24 x 3.02

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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. These proceedings cover many of these state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces, clusters and so on.

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Preface
Density Functional Theory: Many-Body Effects Without Tears	p. 1
Different Approximations Within Density Functional Theory, Their Advantages and Limitations	p. 21
Exact Muffin-Tin Orbital Theory	p. 63
Solving Electronic Structure Problems with the Recursion Method	p. 125
Real Space Electronic Structure Calculation Using the Recursion Method	p. 147
The Augmented Space and Electronic Structure of Random Binary Alloys	p. 193
KKR Approach to Random Alloys	p. 211
Self-Consistent Green's Function Method for Random Alloys and Their Surfaces	p. 231
Magnetism and Compositional Order in Transition Metal Alloys	p. 259
First Principles Investigation of Epitaxial Interfaces Using LMTO-Supercell Approach	p. 279
Ab-Initio Molecular-Dynamics: The Car-Parrinello Method	p. 307
Atomic and Electronic Structure of Clusters from Car-Parrinello Method	p. 317
Car-Parrinello MD with Vanderbilt's Ultrasoft Pseudopotentials	p. 371
Table of Contents provided by Blackwell. All Rights Reserved.

Methods of Electronic Structure Calculations

At a Glance

Hardcover

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