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cond-mat.soft2014★ 30 cited
A recipe for free-energy functionals of polarizable molecular fluids
Ravishankar Sundararaman, Kendra Letchworth-Weaver, T A Arias
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximat…
cond-mat.soft2011★ 34 cited
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
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 on…