CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids

DOI10.1016/J.CPC.2022.108338OpenAlexW4220866617WikidataQ114192688 ScholiaQ114192688MaRDI QIDQ2695595

Marina V. Fedotova, Marat Valiev, Gennady N. Chuev

Publication date: 31 March 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2022.108338

zbMATH Keywords

molecular liquidsclassical density functional theoryreference interaction site modelrenormalized site density functional theorysite densitysolvated particle

Mathematics Subject Classification ID

Fluid mechanics (76-XX) Statistical mechanics, structure of matter (82-XX)

Related Items (1)

CDFTPY

Uses Software

• NWChem
• Python

Cites Work

• Unnamed Item
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Renormalized site density functional theory

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