# Advanced graphics processing units lead to unprecedented speed for electronic structure calculations

**URL:** <https://community.materialssquare.com/t/advanced-graphics-processing-units-lead-to-unprecedented-speed-for-electronic-structure-calculations/827>\
**Category:** News\
**Created:** [October 30, 2024, 5:52pm UTC](https://community.materialssquare.com/t/advanced-graphics-processing-units-lead-to-unprecedented-speed-for-electronic-structure-calculations/827 "2024-10-30T17:52:58Z")\
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**Author:** ![gabriele1](https://yyz1.discourse-cdn.com/flex003/user_avatar/community.materialssquare.com/gabriele1/32/20_2.png) [@gabriele1](https://community.materialssquare.com/u/gabriele1)\
**Post date:** [October 30, 2024, 5:52pm UTC](https://community.materialssquare.com/t/advanced-graphics-processing-units-lead-to-unprecedented-speed-for-electronic-structure-calculations/827/1 "2024-10-30T17:52:58Z")

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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.

For more details, please continue reading the full article under the following link:

> **[Advanced graphics processing units lead to unprecedented speed for electronic...](https://phys.org/news/2024-10-advanced-graphics-unprecedented-electronic.html)**
>
> A recent collaboration among researchers from HUN-REN Wigner Research Center for Physics in Hungary and the Department of Energy's Pacific Northwest National Laboratory, along with industry collaborators SandboxAQ and NVIDIA, has achieved...

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