3 papers
physics.comp-ph2025
A Practical Framework for Simulating Time-Resolved Spectroscopy Based on a Real-time Dyson Expansion
Cian Reeves, Michael Kurniawan, Yuanran Zhu +5
Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on sub-femtosecond timescales. The interpretation…
physics.chem-ph2024
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
Mykola Sereda, Tucker Allen, Nadine C. Bradbury +2
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-d…
physics.comp-ph2023
Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression
Annabelle Canestraight, Xiaohe Lei, Khaled Ibrahim +1
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Her…