Application Development

Chemistry and Materials Applications

QMCPACK: Quantum Mechanics at Exascale

Principal Investigator: Paul Kent, Oak Ridge National Laboratory

The QMCPACK project is centered on finding, predicting, and controlling materials and properties at the quantum level with an unprecedented and systematically improvable accuracy.

The project specifically focuses on transition metal oxide systems where the additional capability over existing methods is essential. These efforts could have a major impact on materials science (e.g., helping to uncover the mechanisms behind high-temperature superconductivity).