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

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

doi:10.1063/1.4737392

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arXiv · 1112.1442

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

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

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

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Ravishankar Sundararaman, Kendra Letchworth-Weaver, T. A. Arias. 2012-07-26. A computationally efficacious free-energy functional for studies of inhomogeneous liquid water. https://doi.org/10.1063/1.4737392

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