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Density functional simulations of condensed phase water are typicallyinaccurate, due to the inaccuracies of approximate functionals. A recentbreakthrough showed that the SCAN approximation can yield chemical accuracy forpure water in all its phases, but only when its density is corrected. This is acrucial step toward first-principles biosimulations. However, weak dispersionforces are ubiquitous and play a key role in noncovalent interactions amongbiomolecules, but are not included in the new approach. Moreover, na\"iveinclusion of dispersion in HF-SCAN ruins its high accuracy for pure water.Systematic application of the principles of density-corrected DFT yields afunctional (HF-r$^2$SCAN-DC4) which recovers and not only improves over HF-SCANfor pure water, but also captures vital noncovalent interactions inbiomolecules, making it suitable for simulations of solutions.

Extending density functional theory with near chemical accuracy beyond pure water