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 manybody systems. This approach has proven to be successful in simulations of monoatomic, 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 opensource and easily accessible codes could greatly benefit these efforts. In this work, we present pythonbased 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
