Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session U58: Ultrafast Spectroscopies and Coherent Phenomena in the X-ray Domain II
2:30 PM–5:18 PM,
Thursday, March 5, 2020
Room: Mile High Ballroom 3B
Sponsoring Units: DCP DAMOP DLS DCMP
Chair: Michael Schuurman, Natl Research Council-Canada
Abstract: U58.00006 : Simulating Time-resolved X-ray Spectroscopy: Progress and Challenges
Herein I will present some recent work on intersystem crossing dynamics in transition metal complexes and discuss the potential insight that could be obtained from femtosecond X-ray studies. I will also present recent work on exploiting on-the-fly quantum dynamics simulations and machine learning approaches to reduce the computational expense of simulating time-resolved X-ray signals.
1. T. J. Penfold, E. Gindensperger, C. Daniel and C. M. Marian, Chem. Rev., 118:6975 (2018).
2. G. Capano, C.J. Milne M. Chergui, U. Rothlisberger, I.Tavernelli and T.J. Penfold J. Phys. B 48:214001
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