可自学的简单DFT代码

本文共有3800个字,关键词:代码

分享一些可自学的简单DFT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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