Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
Show others and affiliations
Number of Authors: 82021 (English)In: Physical Review Research, E-ISSN 2643-1564, Vol. 3, no 1, article id 013101Article in journal (Refereed) Published
Abstract [en]

A cardinal obstacle to performing quantum-mechanical simulations of strongly correlated matter is that, with the theoretical tools presently available, sufficiently accurate computations are often too expensive to be ever feasible. Here we design a computational framework combining quantum-embedding (QE) methods with machine learning. This allows us to bypass altogether the most computationally expensive components of QE algorithms, making their overall cost comparable to bare density functional theory. We perform benchmark calculations of a series of actinide systems, where our method accurately describes the correlation effects, reducing by orders of magnitude the computational cost. We argue that, by producing a larger-scale set of training data, it will be possible to apply our method to systems with arbitrary stoichiometries and crystal structures, paving the way to virtually infinite applications in condensed matter physics, chemistry, and materials science.

Place, publisher, year, edition, pages
2021. Vol. 3, no 1, article id 013101
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-193316DOI: 10.1103/PhysRevResearch.3.013101ISI: 000613149500011OAI: oai:DiVA.org:su-193316DiVA, id: diva2:1555657
Available from: 2021-05-19 Created: 2021-05-19 Last updated: 2022-02-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Christiansen, OveLanatà, Nicola

Search in DiVA

By author/editor
Christiansen, OveLanatà, Nicola
By organisation
Nordic Institute for Theoretical Physics (Nordita)
In the same journal
Physical Review Research
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 10 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf