Researchers from the HUN-REN Wigner Research Center, Pacific Northwest National Laboratory (PNNL), SandboxAQ, and NVIDIA collaborated to significantly accelerate electronic structure calculations for complex molecules using advanced GPU technology. Their work achieved a 2.5-fold improvement over previous NVIDIA GPU performance and an 80-fold increase compared to CPU-based calculations. Focusing on metal-containing molecules essential in various industries, they leveraged the Density Matrix Renormalization Group method on NVIDIA GPUs, enabling faster, more accurate modeling. This GPU-driven approach holds promise for large-scale quantum chemistry calculations, advancing research in energy, sustainability, and medicine by enhancing scientists’ ability to study highly correlated systems.
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