DFT

Alloys—mixtures of two or more metals—are designed to be stronger, more ductile (pliable), or more durable than pure elements. Steel is one of the most popular alloy materials, but its …
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Written by: Nils Heinonen, Argonne Leadership Computing Facility

Recent advances in quantum Monte Carlo (QMC) methods have the potential to revolutionize computational materials science, a discipline traditionally driven by density …
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High-temperature alloys, often used in power plants and automobile engines, are valued in engineering because they can withstand temperatures that are a high fraction of their melting point. Operating power …
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A team of condensed matter theorists at Rutgers University used nearly 10 million Titan core hours to calculate the electronic and magnetic structure of plutonium using a combination of density functional theory calculations and the leading-edge dynamical mean field theory technique.
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ORNL and OLCF were well represented with several speakers discussing their work on Titan at the March Meeting of the American Physical Society.
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A group at the Oak Ridge National Laboratory wanted to better understand the complex interactions that enable superconductivity and needed one of the world’s fastest supercomputers to help them.
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This year’s March Meeting of the American Physical Society featured a focus session on computational materials research proposed and led by ORNL’s Jack Wells.
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