2 papers
physics.chem-ph2026
Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
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…