分享一些可自学的简单DFT代码:
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An experimental codes to do electronic structure calculations using Lagrange basis functions. https://gitlab.com/f-fathurrahman/ffr-LFDFT
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Plane wave DFT calculation. https://gitlab.com/f-fathurrahman/ffr-pspw-dft-c
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A poor man's density functional theory program. https://gitlab.com/f-fathurrahman/ffr-PWDFT
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Simple electronic structure calculations implemented in Julia programming language. https://gitlab.com/f-fathurrahman/ffr-ElectronicStructure.jl
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Practical DFT mini-course http://jdftx.org/PracticalDFT.html
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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/
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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
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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
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A simple real space / plane wave DFT code in Python, using ultrasoft pseudopotentials https://github.com/sankhaaditya/Pseudopotential-DFT
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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
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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
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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
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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
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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
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