swMATH ID: 44683
Software Authors: Valiev, Marat; Chuev, Gennady N.; Fedotova, Marina V.
Description: CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids. Classical density functional theory (CDFT) provides a rigorous theoretical framework for the statistical mechanics based analysis of many-body systems. This approach has proven to be successful in simulations of mono-atomic, i.e. simple liquids, and there is an ongoing theoretical effort in extending it to more complex polyatomic, molecular liquid systems. Sharing these developments in the form of open-source and easily accessible codes could greatly benefit these efforts. In this work, we present python-based CDFT code that contains both conventional Reference Interaction Site Model (RISM) and recently developed renormalized site density theory (RSDFT) approach. The current implementation is focused on ion solvation – the problem of both fundamental and practical importance. It allows the calculation of individual ions as well as comparative analysis across a range of interaction parameters.
Homepage: https://www.sciencedirect.com/science/article/abs/pii/S001046552200056X
Source Code:  https://github.com/opencdft/cdftpy
Dependencies: Python
Keywords: molecular liquids; classical density functional theory; solvated particle; site density; reference interaction site model; renormalized site density functional theory
Related Software: NWChem; Python
Cited in: 1 Document

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