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Qbox and Qb@ll: Computing Electronic Structures at the Quantum Level |
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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.