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Extending density functional theory with near chemical accuracy beyond pure water

Author

Listed:
  • Suhwan Song

    (Yonsei University
    University of California)

  • Stefan Vuckovic

    (Institute for Microelectronics and Microsystems (CNR-IMM)
    Vrije Universiteit)

  • Youngsam Kim

    (Yonsei University)

  • Hayoung Yu

    (Yonsei University)

  • Eunji Sim

    (Yonsei University)

  • Kieron Burke

    (University of California
    University of California)

Abstract

Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phases, but only when its density is corrected. This is a crucial step toward first-principles biosimulations. However, weak dispersion forces are ubiquitous and play a key role in noncovalent interactions among biomolecules, but are not included in the new approach. Moreover, naïve inclusion of dispersion in HF-SCAN ruins its high accuracy for pure water. Here we show that systematic application of the principles of density-corrected DFT yields a functional (HF-r2SCAN-DC4) which recovers and not only improves over HF-SCAN for pure water, but also captures vital noncovalent interactions in biomolecules, making it suitable for simulations of solutions.

Suggested Citation

  • Suhwan Song & Stefan Vuckovic & Youngsam Kim & Hayoung Yu & Eunji Sim & Kieron Burke, 2023. "Extending density functional theory with near chemical accuracy beyond pure water," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-36094-y
    DOI: 10.1038/s41467-023-36094-y
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