DOE OSTI · 3729580
A comparison of the dielectric function for p-point water models
Abstract
We compute the longitudinal dielectric function ɛl(k) for p-point water models, p = 3 (SPC/E, TIP3P), p = 4 (TIP4P-EW, OPC), and p = 5 (TIP5P-E) from the charge–charge fluctuation function SZZ(k), obtained from two methods: average of the charge in k-space (method:sum) and from the pair distribution function in Fourier space (method:integral). The latter requires a continuation to small k-values, which we thoroughly discuss. We conclude with a detailed comparison of the longitudinal dielectric function for the different p-point models and its main characteristics: small k and large k limits, position of the poles, and its (complex) zeros.
Keep this discovery
Explore connections, maps & timelines
Shevy, Noah [Ames National Laboratory, Department of Chemical and Biological Engineering, Iowa State University 1 , Ames, Iowa 50011,] (ORCID:0009000559424961), Kakkar, Prapti [Ames National Laboratory, Department of Chemical and Biological Engineering, Iowa State University 1 , Ames, Iowa 50011,] (ORCID:0000000273834642), Travesset, Alex [Ames National Laboratory, Department of Physics and Astronomy, Iowa State University 2 , Ames, Iowa 50011,] (ORCID:0000000170309570). 2026-08-24. A comparison of the dielectric function for p-point water models. https://doi.org/10.1063/5.0344621
Cite the original work for its findings. Save a collection to share your selection of sources.