Nature Communications (Feb 2023)

Extending density functional theory with near chemical accuracy beyond pure water

  • Suhwan Song,
  • Stefan Vuckovic,
  • Youngsam Kim,
  • Hayoung Yu,
  • Eunji Sim,
  • Kieron Burke

DOI
https://doi.org/10.1038/s41467-023-36094-y
Journal volume & issue
Vol. 14, no. 1
pp. 1 – 9

Abstract

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DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in electronic structure information not only for pure water but also for molecules dissolved in it