Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approache...

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Main Authors: Fredrik Nilsson, Ferdi Aryasetiawan
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Computation
Subjects:
electronic structure
strongly correlated materials
GW-approximation
dynamical mean-field theory
density functional theory
GW+DMFT
first-principle approaches
Online Access:http://www.mdpi.com/2079-3197/6/1/26
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spelling doaj-0417703ba8ed4c7897d64318edb0308b2020-11-24T23:41:11ZengMDPI AGComputation2079-31972018-03-01612610.3390/computation6010026computation6010026Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated MaterialsFredrik Nilsson0Ferdi Aryasetiawan1Department of Physics, Division of Mathematical Physics, Lund University, Professorsgatan 1, 223 63 Lund, SwedenDepartment of Physics, Division of Mathematical Physics, Lund University, Professorsgatan 1, 223 63 Lund, SwedenSubstantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended) dynamical mean-field theory ( G W +EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones.http://www.mdpi.com/2079-3197/6/1/26electronic structurestrongly correlated materialsGW-approximationdynamical mean-field theorydensity functional theoryGW+DMFTfirst-principle approaches
collection DOAJ
language English
format Article
sources DOAJ
author Fredrik Nilsson
Ferdi Aryasetiawan
spellingShingle Fredrik Nilsson
Ferdi Aryasetiawan
Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
Computation
electronic structure
strongly correlated materials
GW-approximation
dynamical mean-field theory
density functional theory
GW+DMFT
first-principle approaches
author_facet Fredrik Nilsson
Ferdi Aryasetiawan
author_sort Fredrik Nilsson
title Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
title_short Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
title_full Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
title_fullStr Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
title_full_unstemmed Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
title_sort recent progress in first-principles methods for computing the electronic structure of correlated materials
publisher MDPI AG
series Computation
issn 2079-3197
publishDate 2018-03-01
description Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended) dynamical mean-field theory ( G W +EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones.
topic electronic structure
strongly correlated materials
GW-approximation
dynamical mean-field theory
density functional theory
GW+DMFT
first-principle approaches
url http://www.mdpi.com/2079-3197/6/1/26
work_keys_str_mv AT fredriknilsson recentprogressinfirstprinciplesmethodsforcomputingtheelectronicstructureofcorrelatedmaterials
AT ferdiaryasetiawan recentprogressinfirstprinciplesmethodsforcomputingtheelectronicstructureofcorrelatedmaterials
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