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Recent progress in first-principles methods for computing the electronic structure of correlated materials

Nilsson, Fredrik LU and Aryasetiawan, Ferdi LU (2018) In Computation 6(1).
Abstract

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 GW method and (extended) dynamical mean-field theory (GW+EDMFT). The emphasis is on conceptual and theoretical aspects rather than... (More)

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 GW method and (extended) dynamical mean-field theory (GW+EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones.

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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Density functional theory, Dynamical mean-field theory, Electronic structure, First-principle approaches, GW+DMFT, GW-approximation, Strongly correlated materials
in
Computation
volume
6
issue
1
article number
26
publisher
Multidisciplinary Digital Publishing Institute
external identifiers
  • scopus:85045393888
ISSN
2079-3197
DOI
10.3390/computation6010026
language
English
LU publication?
yes
id
fbf74922-bc58-4496-9084-3ab994ce43cc
date added to LUP
2018-04-25 15:28:42
date last changed
2020-09-23 07:01:25
@article{fbf74922-bc58-4496-9084-3ab994ce43cc,
  abstract     = {<p>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 GW method and (extended) dynamical mean-field theory (GW+EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones.</p>},
  author       = {Nilsson, Fredrik and Aryasetiawan, Ferdi},
  issn         = {2079-3197},
  language     = {eng},
  month        = {03},
  number       = {1},
  publisher    = {Multidisciplinary Digital Publishing Institute},
  series       = {Computation},
  title        = {Recent progress in first-principles methods for computing the electronic structure of correlated materials},
  url          = {http://dx.doi.org/10.3390/computation6010026},
  doi          = {10.3390/computation6010026},
  volume       = {6},
  year         = {2018},
}