Author

Todd J. Martínez

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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

#machine learning Preprint Sep 2026

Latent unified smooth Hamiltonians for excited state chemistry

A neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems that offers a unified treatment of multiple electronic states, conical intersections, and non-adiabatic couplings is described.

David Juergens, M. Stohr, A. E. Hillers-Bendtsen et al. · 0 citations