Molecular density functional theory of water including density-polarization coupling

作者：Jeanmairet Guillaume; Levy Nicolas; Levesque Maximilien^*; Borgis Daniel

来源：Journal of Physics: Condensed Matter , 2016, 28(24): 244005.

DOI：10.1088/0953-8984/28/24/244005

• solvation
• classical density functional theory
• molecular density functional theory
• water
• polarization
• hydration

We present a three-dimensional molecular density functional theory 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) scalar density and 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.

• 出版日期2016-6-22
• 单位中国地震局; INRIA