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, DFTK for short, is a collection of Julia routines for experimentation with plane-wave density-functional theory (DFT). https://github.com/JuliaMolSim/DFTK.jl DFT simulation of the Helium atom https://github.com/andreapondini/DFT_He 其他代码 https://github.com/ashtonmv/pyrho https://github.com/tamuhey/python_1d_dft https://github.com/cubanpit/graphene-bilayer-dft https://github.com/aromanro/DFTAtom https://github.com/MihailBogojeski/ml-dft https://github.com/kayahans/qmc-dft-python https://github.com/NERSC/MiniDFT https://github.com/jhrmnn/dft2 https://github.com/krvajal/solids_dft https://github.com/GuodongYu/He_atom_LDA_DFT https://github.com/theochem/tinydft https://github.com/stcarr/kp_tblg https://github.com/mfherbst/aachen_introduction_dftk https://github.com/susilehtola/x2dhf https://github.com/pedersor/DFT_1d https://github.com/hpjeonGIT/PWPP https://github.com/topics/density-functional-theory https://github.com/wangenau/eminus https://github.com/mfherbst/aachen_introduction_dftk https://github.com/NERSC/MiniDFT https://github.com/mitsuaki1987/educational-pwdft https://github.com/sankhaaditya/Pseudopotential-DFT https://github.com/AMDKIIT/amdkiit https://github.com/hpjeonGIT/PWPP 如果您使用VASPKIT，请记得引用哦。 V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033, (2021), https://doi.org/10.1016/j.cpc.2021.108033 欢迎关注VASPKIT公众号