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University of Michigan researchers have created a new method that enhances the accuracy of molecular modeling to a quantum level. Their work focuses on improving Density Functional Theory (DFT), a widely-used simulation approach in chemistry and materials science that consumes significant supercomputer resources. DFT models electron interactions, crucial for understanding chemical bonds and material properties. This new method aims to refine the “exchange-correlation functional” within DFT, which governs the accuracy of electron interaction predictions. The Department of Energy (DOE) supports this effort, seeking a “universal exchange-correlation functional” for more precise and reliable simulations.
News summary provided by Gemini AI.
Researchers at the University of Michigan have developed a new method that brings quantum-level accuracy to molecular modeling, offering fresh insights into a widely used simulation approach in chemistry and materials science.Â
Understanding chemical reactions and material properties consumes about a third of US national lab supercomputer time. At the heart of this research is the quantum many-body problem, which describes how electrons interact – critical for determining chemical bonds, reactivity, and electrical behavior.Â
Advances aim to improve density functional theory accuracy
Hence, understanding this functional is crucial for improving DFT, which models electron interactions and underpins simulations in chemistry and materials science.
