BibTeX
@ARTICLE{
Charpentier2001End,
doi = "10.1063/1.1332808",
ad_area = "Physics",
ad_tools = "Odyssee",
ad_theotech = "Tangent",
author = "Charpentier, I. and Jakse, N.",
title = "Exact numerical derivatives of the paircorrelation function of simple liquids using
the tangent linear method",
journal = "Journal of Chemical Physics",
year = "2001",
volume = "114",
number = "5",
pages = "22842292",
month = "feb",
abstract = "We present for the first time the tangent linear method applied to the algorithm
for solving integral equations of the theory of simple liquids. The purpose of this method is to
compute the exact derivatives of the paircorrelation function g(r) with respect to density and
temperature, which appear in thermodynamic properties and in the selfconsistent procedure. An
automatic differentiation tool is applied to the numerical algorithm of the integral equation method
that combines the NewtonRaphson and the traditional iterative techniques. It results in a tangent
linear code for the integral equation proposed by Vompe and Martynov, which is applied to calculate
the thermodynamic properties and the bridge functions of the LennardJones fluid. The results
suggest that the tangent linear method should be preferred over the different strategies of
differentiation that have been used up to now. Moreover, a local formulation of the GibbsDuhem
relation is tractable in this framework.",
issn = "00219606",
id = "Charpentier2001End"
}
