Software Suite for Advanced General Ensemble Simulations
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Updated
Feb 24, 2023 - C++
Software Suite for Advanced General Ensemble Simulations
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.
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