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タイトル: Self-consistent construction of bridge functional based on the weighted density approximation
著者: Yagi, Tomoaki
Sato, Hirofumi  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0001-6266-9058 (unconfirmed)
著者名の別形: 矢木, 智章
佐藤, 啓文
発行日: 28-Mar-2021
出版者: AIP Publishing
誌名: The Journal of Chemical Physics
巻: 154
号: 12
論文番号: 124113
抄録: A parameter-free bridge functional is presented using a weighted density approximation (WDA). The key point of this scheme is the utilization of Baxter’s relation connecting the second-order direct correlation function (DCF) to the higher-order DCF with the density derivative. The free energy density required for the WDA is determined in a self-consistent manner using Baxter’s relation and Percus’s test particle method. This self-consistent scheme enables us to employ any type of potential model for simple liquids. The new functional is applied to calculate density distribution functions for the inhomogeneous fluids interacting via the hard-sphere, Lennard-Jones, and hard-core Yukawa potentials under an external field from a planar wall and a slit pore.
著作権等: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in 'J. Chem. Phys. 154, 124113 (2021)' and may be found at https://aip.scitation.org/doi/abs/10.1063/5.0046630.
The full-text file will be made open to the public on 28 March 2022 in accordance with publisher's 'Terms and Conditions for Self-Archiving'
URI: http://hdl.handle.net/2433/269471
DOI(出版社版): 10.1063/5.0046630
PubMed ID: 33810648
出現コレクション:学術雑誌掲載論文等

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