Mass Density Fluctuations in Quantum and Classical Descriptions of Liquid Water

Establishing a self-consistent simulation protocol for first principles statistical mechanics using advanced density functional theory electronic structure is essential. We demonstrate this by studying the properties of the water liquid/vapor interface and its impact on concepts of solvation and hydrophobicity. Our challenge is to unravel the relation between properties and structures and fluctuations of the system. This will lead to an improved understanding of the relation between details of molecular interaction and collective phenomena.
Details of this work appeared in The Journal of Chemical Physics 146, 244501 (2017); https://doi.org/10.1063/1.4986284