# classicalDFT 1d planar geometry

**Repository Path**: guhaohao0991/classical-dft-1d-planar-geometry

## Basic Information

- **Project Name**: classicalDFT 1d planar geometry
- **Description**: a beginner dft code based on matlab calculating density profile of 1 dimensional planar geometry hard sphere or lj liquid.
FMT(Rosenfed and White-bear version) + RPA atrractive part.

- **Primary Language**: Matlab
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2022-05-18
- **Last Updated**: 2022-05-18

## Categories & Tags

**Categories**: Uncategorized

**Tags**: dft

## README

# classicalDFT 1d planar geometry

#### 介绍
a beginner dft code based on matlab calculating density profile of 1 dimensional planar geometry hard sphere or lj liquid.
FMT(Rosenfed and White-bear version) + RPA atrractive part.
this project focuses on learning the basic of density functional theory and the numerical implementation of such theory, coding structure refers to Nigel Wilding's git-hub project and mainly follows R.Roth, J.Phys:Condens. Matter  **22**  063102(2010).


#### 软件架构
main2.m is the main program of this cdft project, where you can adjust the bulk liquid parameters and the inter molecular parameters (the epsilon and sigma in Lennard Jones potential).
src file contains all functions used in main program.
coexist rho file contains codes to calculate the liquid-gas coexisting parameters.

#### 安装教程

1.  Matlab 2018b or later version may be required to run the codes.

#### 使用说明

1. run the codes in coexist rho file to get phase diagram of lj or hard-sphere liquid bulk paramters.
2. run main2.m inputing [T(interesting temperature), alpha(Picard iteration mixing ratio),rhob(bulk density), runcode(used to set output file name)]