VASPKIT与量化软件 - 代码
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items: 可自学的简单DFT代码

可自学的简单DFT代码
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date: 2022-03-23T10:36:00+08:00
description: 分享一些可自学的简单DFT代码： An experimental codes to do electronic structure calculations using Lagrange basis functions. https://gitlab.com/f-fathurrahman/ffr-LFDFT Plane wave DFT calculation. https://gitlab.com/f-fathurrahman/ffr-pspw-dft-c A poor man's density functional theory program. https://gitlab.com/f-fathurrahman/ffr-PWDFT Simple electronic structure calculations implemented in Julia programming language. https://gitlab.com/f-fathurrahman/ffr-ElectronicStructure.jl Practical DFT mini-course http://jdftx.org/PracticalDFT.html An efficient MATLAB toolbox for solving the Kohn-Sham equations in density functional theory with plane-wave basis set. https://bitbucket.org/berkeleylab/kssolv2.0/src/release/ A package to solve electronic structure problems based on density functional theory (DFT) and Kohn-Sham equations. It is written in Julia programming language. https://github.com/f-fathurrahman/PWDFT.jl Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). https://github.com/SPARC-X/M-SPARC A simple real space / plane wave DFT code in Python, using ultrasoft pseudopotentials https://github.com/sankhaaditya/Pseudopotential-DFT A plane wave basis DFT code, which writed using python. This code is translated from the julia code by f-fathurrahman[1], and for a better understanding about plane wave basis DFT method. https://github.com/dcccc/Plane_Wave_DFT pcask1d is a python package designed to compute the ground state energy and density of periodic system (external potential) in one-dimension using various approximations. pcask1d uses a plane-wave basis set. https://github.com/NickWoods1/pcask1d Mini-DFT is a plane-wave denstity functional theory (DFT) mini-app for modeling materials. https://github.com/NERSC/MiniDFT Introduction to plane-wave DFT and DFTK https://github.com/mfherbst/aachen_introduction_dftk The density-functional toolkit…