title: A computationally efficacious free-energy functional for studies of inhomogeneous liquid water.
abstract: We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this model yields a computationally efficient free-energy functional for inhomogeneous water, which captures short-ranged correlations, cavitation energies, and, with suitable long-range corrections, the nonlinear dielectric response of water, making it an excellent candidate for the studies of mesoscale water and for use in ab initio solvation methods.
authors.affiliation: Department of Physics, Cornell University, Ithaca, New York 14853, USA. rs596@cornell.edu
authors.forename: Ravishankar
authors.initials: R
authors.lastname: Sundararaman
authors.forename: Kendra
authors.initials: K
authors.lastname: Letchworth-Weaver
authors.forename: T A
authors.initials: TA
authors.lastname: Arias
mesh_terms: D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water