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Development of Exchange-Correlation Functionals Assisted by Machine Learning

  • Ryo Nagai
  • , Ryosuke Akashi

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

With the recent rapid progress in the machine-learning (ML), there have emerged a new approach using the ML methods for developing the exchange-correlation functionals of density functional theory. In this chapter, we review how the ML tools are used for this and the performances achieved recently. It is revealed that the ML, not being opposed to the analytical methods, complements human intuition and advances the development of the first-principles calculation with desired accuracy.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer Science and Business Media B.V.
Pages91-112
Number of pages22
DOIs
Publication statusPublished - 2023
Externally publishedYes

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume36
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Density functional theory
  • Electronic structure
  • Machine learning
  • Neural network

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)
  • Computer Science Applications

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