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Journal of Statistical Physics
Article . 2017 . Peer-reviewed
License: Springer TDM
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Article . 2018
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https://dx.doi.org/10.48550/ar...
Article . 2017
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Well-Posedness of the Iterative Boltzmann Inversion

Well-posedness of the iterative Boltzmann inversion
Authors: Martin Hanke;

Well-Posedness of the Iterative Boltzmann Inversion

Abstract

The iterative Boltzmann inversion is an iterative scheme to determine an effective pair potential for an ensemble of identical particles in thermal equilibrium from the corresponding radial distribution function. Although the method is reported to work reasonably well in practice, it still lacks a rigorous convergence analysis. In this paper we provide some first steps towards such an analysis, and we show under quite general assumptions that the algorithm is well-defined in a neighborhood of the true pair potential, assuming that such a potential exists. On our way we establish important properties of the cavity distribution function and provide a proof of a statement formulated by Groeneveld concerning the rate of decay at infinity of the Ursell function associated with a Lennard-Jones type potential.

17 pages

Related Organizations
Keywords

FOS: Physical sciences, Numerical methods in equilibrium statistical mechanics, radial distribution function, Mathematical Physics (math-ph), Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics, cluster expansion, Fréchet derivative, cavity distribution function, statistical mechanics, grand canonical ensemble, Mathematical Physics

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Top 10%
Average
Average
Green
bronze