CDFTPY 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 Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year CDFTPY: a python package for performing classical density functional theory calculations for molecular liquids. Zbl 07671124Valiev, Marat; Chuev, Gennady N.; Fedotova, Marina V. 2022 Cited by 3 Authors 1 Chuev, Gennady N. 1 Fedotova, Marina V. 1 Valiev, Marat Cited in 1 Serial 1 Computer Physics Communications Cited in 2 Fields 1 Fluid mechanics (76-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year