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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.

Materials—Polymer-theory-problem

Scientists at Oak Ridge National Laboratory have conducted a series of breakthrough experimental and computational studies that cast doubt on a 40-year-old theory describing how polymers in plastic materials behave during processing.