Density functional embedding for molecular systems

We introduce a density functional based embedding method for the study of molecular systems in condensed phase. Molecular subunits are treated using a standard Kohn–Sham method together with an embedding potential derived from orbital-free density functional theory, by using kinetic energy functionals. The method leads to a linear scaling electronic structure approach that maps naturally onto massively parallel computers. The application of the method for a molecular dynamics simulation of water at ambient conditions results in a liquid with unstructured second solvation shell.