Amazon cover image
Image from Amazon.com

Full-Potential Electronic Structure Method [electronic resource] : 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.

By: Contributor(s): Series: Springer Series in Solid-State Sciences ; 167Publisher: Berlin, Heidelberg : Springer Berlin Heidelberg, 2010Description: XII, 200 p. online resourceContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9783642151446
Subject(s): Genre/Form: Additional physical formats: Printed edition:: No titleDDC classification:
  • 530.41 23
LOC classification:
  • QC173.45-173.458
Online resources:
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.
In: Springer eBooksSummary: 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.
Item type: eBooks
Star ratings
    Average rating: 0.0 (0 votes)
No physical items for this record

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.

Copyright © 2020 Alfaisal University Library. All Rights Reserved.
Tel: +966 11 2158948 Fax: +966 11 2157910 Email:
librarian@alfaisal.edu