Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs).

Singular value decomposition paves the way for systematic investigations of temperature- and pressure-dependent radial distribution functions. The decomposition into (weighted) Grund radial distribution functions (GRDF) shows that the temperature-dependent water structure can easily be understood by only three contributions: a major temperature-independent contribution from the first GRDF, a major temperature-dependent contribution from the second GRDF, and a minor temperature-dependent fine structure contribution from the third GRDF.