Qbox 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 formalism. LLNL’s version of Qbox is an extension called Qb@ll.
Learn more on the LLNL Computing website and fork the Qb@ll code.
Lawrence Livermore National Laboratory 7000 East Avenue • Livermore, CA 94550
Operated by Lawrence Livermore National Security, LLC, for the Department of Energy's National Nuclear Security Administration.