![]() ![]() The accuracy of calculations afforded by DFT is tied to the accuracy of XC functionals. Its exact form is unknown, and thus it is approximated. DFT relies on a universal exchange-correlation (XC) functional-which encompasses the quantum mechanical interactions between electrons. (Source UofM)Īlternatively, Density Functional Theory (DFT) is a simpler and more efficient way to analyze complex materials by considering the density of electrons rather than the many-electron wavefunctions. Courtesy of the Michigan Institute for Computational Discovery and Engineering. Vikram Gavini and his team accept the Gordon Bell Prize at the 2023 International Conference for High Performance Computing, Networking, Storage, and Analysis in Denver, Colo. However, the need to model the quantum wavefunctions of multiple connected electrons means the computational complexity constrains its application to systems that range from tens of electrons to a few thousand. Within the class of quantum mechanics, Quantum Many-Body (QMB) methodologies represent one end of the spectrum, achieving high accuracy. Quantum mechanical calculations have greatly expanded society’s ability to characterize the properties and behavior of materials. Application areas where this can have an impact include designing better alloys, better catalysts, and drug discovery, to name a few.” “This, in turn, can accelerate our understanding of materials properties and aid in computational design of materials. ![]() “As we showed in this work, there is now a systematic path to realizing large-scale materials simulations at quantum accuracy,” said Vikram Gavini, a mechanical engineering and materials science professor who leads the team. The Association for Computing Machinery has now recognized this breakthrough through the Gordon Bell Prize. Recently, a University of Michigan-led international team demonstrated code that brought quantum mechanical accuracy for large systems into the range of today’s supercomputers. Since 1987 - Covering the Fastest Computers in the World and the People Who Run ThemĪccurately calculating interactions among electrons has been a significant obstacle to reliable material exploration and design through computer modeling. ![]()
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