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89

445

mit

17

Density-functional toolkit

julia toolkit ab-initio kohn-sham plane-wave materials-science numerical-analysis electronic-structure mathematical-analysis computational-chemistry density-functional-theory

Created 2019-04-16

1,288 commits to master branch, last one 2 days ago

abinit abinit

92

204

other

22

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embar...

dfpt mbpt abinit fortran ab-initio kohn-sham density-functional-theory

Created 2017-03-13

22,438 commits to master branch, last one 6 days ago

SPARC SPARC-X

38

73

gpl-3.0

9

Simulation Package for Ab-initio Real-space Calculations

hpc aimd portable kohn-sham real-space large-scale easy-install dft-calculations massively-parallel boundary-conditions electronic-structure structural-optimization finite-difference-method density-functional-theory machine-learned-potential

Created 2020-05-20

579 commits to master branch, last one 5 days ago