Local structure analysis in <i>ab initio</i> liquid water
Local structure analysis in <i>ab initio</i> liquid water
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively agrees with experiment. In this work, we have used the local structure index (LSI) order parameter to analyze …