Molecular density functional theory of water including density-polarization coupling

Abstract

We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: ($i$) a scalar density and a vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and ($ii$) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

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References in corpus (5)

• Molecular Density Functional Theory of Water
• Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections
• Scalar fundamental measure theory for hard spheres in three dimensions. Application to hydrophobic solvation
• Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure
• Solvation of complex surfaces via molecular density functional theory

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