5 papers · 1 filter
libterachem.py: Modular development of electronic structure methods with graphical processing units
Juncheng Harry Zhang, Ruiyan Wang, Andreas Erbs Hillers-Bendtsen +1
We present libterachem.py, a Python interface and method framework that facilitates development and prototyping of electronic structure methods while leveraging TeraChem's optimize…
Latent unified smooth Hamiltonians for excited state chemistry
David Juergens, Martin Stöhr, Andreas E. Hillers-Bendtsen +2
We describe a neural network architecture and training procedure designed to model electronic ground and excited states of arbitrary molecular systems. By indirectly learning a lat…
Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Lixin Lu, Todd J. Martínez
Tensor hypercontraction provides an attractive four-center two-electron repulsion integral format that can lower the scaling of many electronic structure methods while only requiri…
Elucidating Norrish Type-I reactive pathways by ultrafast X-ray absorption spectroscopy
Martin Graßl, Pablo Unzueta, Andreas E. Hillers-Bendtsen +20
Norrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive ma…
Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Todd J. Martínez
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this…