Finite-size estimates of Kirkwood-Buff and similar integrals
Computational Physics
2018-12-04 v2 Soft Condensed Matter
Chemical Physics
Abstract
Recently, Kr\"uger and Vlugt [Phys. Rev. E 97, 051301(R) (2018)] have proposed a method to approximate an improper integral , where is a given oscillatory function, by a finite-range integral with an appropriate weight function . The method is extended here to an arbitrary (embedding) dimensionality . A study of three-dimensional Kirkwood-Buff integrals, where , and static structure factors, where , being the pair correlation function, shows that, in general, a choice (e.g., ) for the embedding dimensionality may significantly reduce the error of the approximation .
Keywords
Cite
@article{arxiv.1806.00821,
title = {Finite-size estimates of Kirkwood-Buff and similar integrals},
author = {Andrés Santos},
journal= {arXiv preprint arXiv:1806.00821},
year = {2018}
}
Comments
8 pages, 7 figures; v2: static structure factor included