3 papers
physics.chem-ph2026
Non-Negative Least Squares Reweighting and Pruning of Quadrature Grids for Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Lixin Lu, Todd J. MartÃnez
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…
physics.chem-ph2026
Elucidating Norrish Type-I reactive pathways by ultrafast X-ray absorption spectroscopy
Martin GraÃl, 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…
physics.chem-ph2025
Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
Andreas Erbs Hillers-Bendtsen, Todd J. MartÃnez
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…