Full-Potential Electronic Structure Method [recurso electrónico] : Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory / by John M. Wills, Olle Eriksson, Per Andersson, Anna Delin, Oleksiy Grechnyev, Mebarek Alouani.

Por: Wills, John M [author.]Colaborador(es): Eriksson, Olle [author.] | Andersson, Per [author.] | Delin, Anna [author.] | Grechnyev, Oleksiy [author.] | Alouani, Mebarek [author.] | SpringerLink (Online service)Tipo de material: TextoTextoSeries Springer Series in Solid-State Sciences ; 167Editor: Berlin, Heidelberg : Springer Berlin Heidelberg, 2010Descripción: XII, 200 p. online resourceTipo de contenido: text Tipo de medio: computer Tipo de portador: online resourceISBN: 9783642151446Tema(s): Physics | Mathematical physics | Physics | Condensed Matter Physics | Mathematical Methods in PhysicsFormatos físicos adicionales: Printed edition:: Sin títuloClasificación CDD: 530.41 Clasificación LoC:QC173.45-173.458Recursos en línea: Libro electrónicoTexto
Contenidos:
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.
En: Springer eBooksResumen: 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.
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Tipo de ítem Biblioteca actual Colección Signatura Copia número Estado Fecha de vencimiento Código de barras
Libro Electrónico Biblioteca Electrónica
Colección de Libros Electrónicos QC173.45 -173.458 (Browse shelf(Abre debajo)) 1 No para préstamo 374946-2001

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.

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.

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