Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with ab-initio
A curated list of projects in awesome lists tagged with ab-initio .
https://github.com/JuliaMolSim/DFTK.jl
Density-functional toolkit
ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit
Last synced: 04 Aug 2024
https://github.com/abinit/abinit
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 embarking on making significant changes, please contact the Abinit group.
ab-initio abinit density-functional-theory dfpt fortran kohn-sham mbpt
Last synced: 04 Aug 2024
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp
Last synced: 28 Sep 2024
https://github.com/deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
ab-initio density-functional-theory dft electronic-structure
Last synced: 31 Jul 2024
https://github.com/shuaigroup/Renormalizer
Quantum dynamics package based on tensor network states
ab-initio chemistry dmrg dynamics electron-phonon gpu matrix-product-states mobility physics python quantum quantum-dynamics spectra temperature tensor-networks tree-tensor-networks
Last synced: 04 Aug 2024
https://github.com/gkclab/libdmet_preview
A library of density matrix embedding theory (DMET).
ab-initio condensed-matter-physics density-matrix-embedding-theory quantum-chemistry
Last synced: 04 Aug 2024
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp
Last synced: 03 Aug 2024
