A recent collaboration among researchers from HUN-REN Wigner Research Centre for Physics in Hungary and the Department of Energy’s Pacific Northwest National Laboratory (PNNL), along with industry collaborators SandboxAQ and Nvidia, has achieved unprecedented speed and performance in efforts to model complex metal-containing molecules.
The collaboration resulted in 2.5 times the performance improvement over previous Nvidia graphics processing unit (GPU) calculations and 80 times the acceleration compared to similar calculations using central processing unit (CPU) methods. The recently published research study sets a new benchmark for electronic structure calculations.
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