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DFT

Science

Predicting Material Properties with Quantum Monte Carlo

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 functional theory (DFT). While DFT—an approach that uses quantum-mechanical modeling to examine the electronic structure of complex systems—provides convenience to…
Katie Bethea
July 15, 2019
Science

Putting the Pedal to the Metal in the Hunt for Alloys

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 plants and engines at higher temperatures typically allows for more efficient energy generation, so developing higher temperature alloys is desirable.…
Rachel McDowell
June 26, 2017
Science

Titan Helps Unpuzzle Decades-Old Plutonium Perplexities

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.
Jeremy Rumsey
September 29, 2015