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SUMMARY:Accurate and Efficient Strategies for Simulating 2D Electronic Spe
 ctroscopy in the Condensed Phase - Joseph Kelly\, Standford University\, U
 SA
DTSTART:20251027T140000Z
DTEND:20251027T143000Z
UID:TALK239737@talks.cam.ac.uk
CONTACT:Dr Fabian Berger
DESCRIPTION:Two-dimensional electronic spectroscopy (2DES) provides rich i
 nformation about how the electronic states of molecules\, proteins\, and s
 olid-state materials interact with each other and their surrounding enviro
 nment. Atomistic molecular dynamics simulations offer an appealing route t
 o uncover how nuclear motions mediate electronic energy relaxation and the
 ir manifestation in electronic spectroscopies\, but are computationally ex
 pensive. I will discuss our recent work in developing accurate and efficie
 nt machine learning and quantum dynamics approaches to simulate 2DES. Firs
 t\, I will show that by using an equivariant transformer-based machine lea
 rning architecture trained with only 2500 ground-state and 100 excited-sta
 te electronic structure calculations\, one can construct accurate machine-
 learned potential energy surfaces for both the ground-state electronic sur
 face and the excited-state energy gap [1]. I will demonstrate the utility 
 of this approach for simulating the dynamics of the Nile blue chromophore 
 in ethanol\, where I will show that we can reproduce and explain the exper
 imentally observed 2DES by decomposing it and thus establish the nuclear m
 otions of the chromophore and the solvent that couple to the excited state
 \, connecting the spectroscopic signals to their molecular origin. I will 
 then highlight our recent work\, where we have introduced accurate and eff
 icient nonadiabatic quantum dynamics approaches to simulate 2DES based on 
 pure-state Ehrenfest and spin-mapping methods [2].\n\n[1] Two-dimensional 
 electronic spectroscopy in the condensed phase using equivariant transform
 er accelerated molecular dynamics simulations. J. Kelly\, F. Hu\, A. Damia
 ni\, M. S. Chen\, A. Snider\, M. Son\, A. Lee\, P. Gupta\, A. Montoya-Cast
 illo\, T. J. Zuehlsdorff\, G. S. Schlau-Cohen\, C. M. Isborn\, and T. E. M
 arkland\, J. Phys. Chem. Lett.\, 16\, 5561-5569 (2025)\n\n[2] Two-dimensio
 nal Electronic Spectra from Trajectory-based dynamics: Pure-state Ehrenfes
 t and Spin-mapping Approaches. A. Z. Lieberherr\, J. Kelly\, J. E. Runeson
 \, T. E. Markland\, and D. E. Manolopoulos\, arXiv:2508.19377 (2025)\n
LOCATION:Lecture Theatre 5\, Department of Engineering\; https://zoom.us/j
 /92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
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