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Researchers used quantum Monte Carlo calculations to accurately render the structure and electronic properties of germanium selenide, a semiconducting nanomaterial. Credit: Paul Kent/ORNL, U.S. Dept. of Energy

A multi-lab research team led by ORNL's Paul Kent is developing a computer application called QMCPACK to enable precise and reliable predictions of the fundamental properties of materials critical in energy research.

ORNL’s Eva Zarkadoula seeks piezoelectric materials for sensors that can withstand irradiation, which causes cascading collisions that displace atoms and produces defects. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

To advance sensor technologies, Oak Ridge National Laboratory researchers studied piezoelectric materials, which convert mechanical stress into electrical energy, to see how they could handle bombardment with energetic neutrons.