Extending density functional theory with near chemical accuracy beyond pure water

Suhwan Song, Stefan Vuckovic, Youngsam Kim, Hayoung Yu, Eunji Sim () and Kieron Burke
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Suhwan Song: Yonsei University
Stefan Vuckovic: Institute for Microelectronics and Microsystems (CNR-IMM)
Youngsam Kim: Yonsei University
Hayoung Yu: Yonsei University
Eunji Sim: Yonsei University
Kieron Burke: University of California

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-36094-y

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