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Rui-Yan Wang

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Preprint Oct 2026

libterachem.py: Modular development of electronic structure methods with graphical processing units

We present libterachem.py, a Python interface and method framework that facilitates development and prototyping of electronic structure methods while leveraging TeraChem's optimized graphical processing unit (GPU) operations. Direct access to these building blocks and their intermediate quantities allows users to assem...

J. Zhang, Rui-Yan Wang, A. E. Hillers-Bendtsen et al. · 0 citations

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