Extending density functional theory with near chemical accuracy beyond pure water.

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,

SUBMITTER: Song S 

PROVIDER: S-EPMC9925738 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature