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Mathematics and Computer Science Division

QMCPACK: Framework for Predictive and Systematically Improvable Quantum-Mechanics Based Simulations of Materials

QMCPACK
High-performance quantum Monte Carlo code helps researchers better understand electronic structure of extremely small-scale molecular systems

QMCPACK is a high-performance quantum Monte Carlo code that helps researchers better understand electronic structure of extremely small-scale molecular systems.

The ECP QMCPACK project has implications for the computational modeling of supercomputers and other novel materials.