1112.1442 (Ravishankar Sundararaman et al.)

A computationally efficacious free-energy functional for studies of
inhomogeneous liquid water    [PDF]

Ravishankar Sundararaman, Kendra Letchworth-Weaver, T. A. Arias

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 non-linear dielectric response of water, making it an excellent candidate for studies of mesoscale water and for use in ab initio solvation methods.

View original: http://arxiv.org/abs/1112.1442