Full-Potential Electronic Structure Method: Energy and Force Calculations with D

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Full-Potential Electronic Structure Method by John M. Wills, Olle Eriksson, Anna Delin, Oleksiy Grechnyev, Mebarek Alouani, Per Andersson

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory).

FORMAT
Hardcover LANGUAGE
English CONDITION
Brand New Publisher Description

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

Notes

Summarizes the current state of the art in total energy and force calculations Gives detailed explanations on applying density functional theory to these problems Reference to researchers and graduate students

Back Cover

This book covers the theory of electronic structure of materials, with special emphasis on the usage of linear muffin-tin orbitals. Methodological aspects are given in detail as are examples of the method when applied to various materials. Different exchange and correlation functionals are described and how they are implemented within the basis of linear muffin-tin orbitals. Functionals covered are the local spin density approximation, generalised gradient approximation, self-interaction correction and dynamical mean field theory.

Table of Contents

Formalisms.- Introductory Information.- Density Functional Theory and the Kohn–Sham Equation.- Consequences of Infinite Crystals and Symmetries.- to Electronic Structure Theory.- Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation.- The Full-Potential Electronic Structure Problem and RSPt.- Dynamical Mean Field Theory.- Implementation.- Obtaining RSPt from the Web.- Applications.- Total Energy and Forces: Some Numerical Examples.- Chemical Bonding of Solids.- Magnetism.- Excitated State Properties.- A Database of Electronic Structures.- Future Developments and Outlook.

Review

From the reviews:"The book describes the electron structure theory and its applications within the implementation by using the computer code for relativistic spin-polarized tests (RSPt). … the book presents a very interesting attempt to create a powerful electronic database of physical properties … . may be useful to students, post-graduate students, their teachers and researchers working in modern chemistry, physics and material sciences." (I. A. Parinov, Zentralblatt MATH, Vol. 1217, 2011)

Long Description

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e'ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e'ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e'ect of new models.

Review Quote

From the reviews:The book describes the electron structure theory and its applications within the implementation by using the computer code for relativistic spin-polarized tests (RSPt). … the book presents a very interesting attempt to create a powerful electronic database of physical properties … . may be useful to students, post-graduate students, their teachers and researchers working in modern chemistry, physics and material sciences. (I. A. Parinov, Zentralblatt MATH, Vol. 1217, 2011)

Feature

Summarizes the current state of the art in total energy and force calculations Gives detailed explanations on applying density functional theory to these problems Reference to researchers and graduate students

Details ISBN3642151434 Author Per Andersson Year 2010 ISBN-10 3642151434 ISBN-13 9783642151439 Format Hardcover Imprint Springer-Verlag Berlin and Heidelberg GmbH & Co. K Place of Publication Berlin Country of Publication Germany DEWEY 530.411 Edition 2010th Short Title FULL POTENTIAL ELECTRONIC STRU Language English Media Book Series Number 167 Subtitle Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory Publication Date 2010-12-02 Pages 200 Illustrations XII, 200 p. DOI 10.1007/978-3-642-15144-6 Publisher Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Edition Description 2010 Series Springer Series in Solid-State Sciences Audience Professional & Vocational Country of Origin NL Product Class Description Engineering & Technology: Textbooks & Study Guides Alternative 9783642151446
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