llnl/qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

语言：C++ · GitHub 星标：46 · Fork：23

话题：c-plus-plus · cpp · dft · molecular-dynamics · mpi · qbox · simulation · tddft

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