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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.

Simulation of short polymer chains

Oak Ridge National Laboratory scientists have discovered a cost-effective way to significantly improve the mechanical performance of common polymer nanocomposite materials.

Materials—Engineering heat transport

Scientists have discovered a way to alter heat transport in thermoelectric materials, a finding that may ultimately improve energy efficiency as the materials

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.