可自学的简单DFT代码

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