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physics.chem-ph2025
Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
Bokang Hou, Salvatore Gatto, Samuel L. Rudge +3
Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. He…
physics.chem-ph2025★ 4 cited
Compact Gaussian basis sets for stochastic DFT calculations
Marcel David Fabian, Eran Rabani, Roi Baer
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies show…