Hyper-density functional theory of soft matter

This repository contains code, data sets and models corresponding to the following publication:

Hyper-density functional theory of soft matter
Florian Sammüller, Silas Robitschko, Sophie Hermann, and Matthias Schmidt; arXiv:2403.07845.

Setup

A recent version of Julia must be installed on your system. Launch the Julia REPL and enter the package manager by typing ]. Set up the project as follows:

activate .
instantiate

Instructions

We consider the hard rod fluid ("HR") and the square well fluid with a range of 1.2 ("SW1.2") in one spatial dimension and take the observable of interest to be the largest cluster size of a given microstate.

Neural direct correlation functionals (see also NeuralDFT and NeuralDFT-Tutorial) can be loaded from the files model_<particles>.bson. Simulation data is provided in the directories data_<particles>_L<system length> (raw) and in the files data_<particles>_L<system length>.jld2 (preprocessed). The trained hyper-direct correlation functionals are saved in the files model_cluster_<particles>_L<system length>.bson.

Code to generate and process the reference simulation data as well as to train the neural hyper-direct correlation functional is given in main.jl. Utilities are provided in simulation.jl, dft.jl and neural.jl. Plots of the manuscript can be reproduced with plots.ipynb (start a Jupyter server to run this notebook).