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Atomistic Spin DynamicsFoundations and Applications$
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Olle Eriksson, Anders Bergman, Lars Bergqvist, and Johan Hellsvik

Print publication date: 2017

Print ISBN-13: 9780198788669

Published to Oxford Scholarship Online: May 2017

DOI: 10.1093/oso/9780198788669.001.0001

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PRINTED FROM OXFORD SCHOLARSHIP ONLINE (www.oxfordscholarship.com). (c) Copyright Oxford University Press, 2019. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 21 August 2019

Density Functional Theory

Density Functional Theory

Chapter:
(p.3) 1 Density Functional Theory
Source:
Atomistic Spin Dynamics
Author(s):

Olle Eriksson

Anders Bergman

Lars Bergqvist

Johan Hellsvik

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198788669.003.0001

Density functional theory (DFT) has established itself as a very capable platform for modelling from first principles electronic, optical, mechanical and structural properties of materials. Starting out from the Dirac equation for the many-body system of electrons and nuclei, an effective theory has been developed allowing for materials specific and parameter free simulations of non-magnetic and magnetic solid matter. In this Chapter an introduction will be given to DFT, the Hohenberg-Kohn theorems, the Kohn-Sham equation, and the formalism for how to deal with non-collinear magnetism.

Keywords:   many-electron problem, density functional theory, Hartree-Fock theory, Hohenberg-Kohn theorem, Kohn-Sham equation, exchange-correlation functional, non-collinear magnetism

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