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Full-Potential Electronic Structure Method
Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
Sofort lieferbar | Lieferzeit: Sofort lieferbar I
ISBN-13:
9783642151446
Veröffentl:
2010
Seiten:
200
Autor:
John M. Wills
Serie:
167, Springer Series in Solid-State Sciences
eBook Typ:
PDF
eBook Format:
EPUB
Kopierschutz:
1 - PDF Watermark
Sprache:
Englisch
Beschreibung:
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.
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.
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