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Insights Through Atomic Simulation
A recent special issue in The Journal of Chemical Physics highlights Pacific Northwest National Laboratory’s (PNNL) contributions to developing two prominent open-source software packages for computational chemistry used by scientists around the world.
PNNL researchers have been instrumental in developing the software packages, called NWChem and CP2K. These programs offer complementary approaches to calculating electronic structure, which is fundamental to atomic behavior and chemical bonding.
According to the abstract for this special issue, “the electronic structure community now has a wonderfully diverse arsenal of software packages available for performing calculations on molecules and materials.” NWChem and CP2K are included in that arsenal.