Molecular density functional theory of water including density–polarization coupling

Abstract : 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.
Document type :
Journal articles
Complete list of metadatas

Cited literature [66 references]  Display  Hide  Download

https://hal.sorbonne-universite.fr/hal-01308758
Contributor : Maximilien Levesque <>
Submitted on : Thursday, April 28, 2016 - 2:04:01 PM
Last modification on : Friday, May 24, 2019 - 5:24:30 PM
Long-term archiving on : Tuesday, November 15, 2016 - 4:14:07 PM

Files

main.pdf
Files produced by the author(s)

Identifiers

Citation

Guillaume Jeanmairet, Nicolas Lévy, Maximilien Levesque, Daniel Borgis. Molecular density functional theory of water including density–polarization coupling. Journal of Physics: Condensed Matter, IOP Publishing, 2016, 28 (24), ⟨10.1088/0953-8984/28/24/244005⟩. ⟨hal-01308758⟩

Share

Metrics

Record views

509

Files downloads

229