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. 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…
physics.chem-ph2024
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…
physics.comp-ph2021
Defect-Induced Magnetic Skyrmion in Two-Dimensional Chromium Tri-Iodide Monolayer
Ryan A. Beck, Lixin Lu, Peter V. Sushko +2
Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic…