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Ab initio engines

General information

Code homepage: https://l_sim.gitlab.io/bigdft-doc/index.html

Full documentation: https://l_sim.gitlab.io/bigdft-suite/index.html

Source code: https://l_sim.gitlab.io/bigdft-suite/users/install.html

Detailed information

Short description: BigDFT is a free software package for physicists and chemists, the main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.