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SUMMARY:Excitons in Motion: Quantum Dynamics and 2D Electronic Spectroscop
 y of Exciton Diffusion in Organic Semiconductors - Professor Irene Burghar
 dt\, Goethe University Frankfurt
DTSTART:20260311T143000Z
DTEND:20260311T153000Z
UID:TALK241177@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Exciton diffusion is of key importance for the efficiency of l
 ight harvesting in organic electronic materials and biological photosystem
 s. The microscopic mechanisms of exciton transport vary considerably\, fro
 m hopping type processes described by rate theories to adiabatic quantum t
 ransport of delocalized excitonic species. Inall dynamical regimes\, the c
 oupling between electronic excitations and vibrational degrees of freedom 
 plays a crucial role\, even though the resulting diffusion processes can d
 iffer. In order to capture the interplay of exciton motion and vibronic ef
 fects\, we use efficient tensor network methods of Multi-Layer Multiconfig
 uration Time-Dependent Hartree (ML-MCTDH) type [1] and analogous Gaussian 
 wavepacket based methods [2] to describe intra-chain and inter-chain excit
 on transport based on first-principles parametrized potentials [3\,4]. Emp
 hasis is placed on the cooperation between polaronictrapping due to high-f
 requency modes and thermal activation due to low-frequency soft modes whic
 h drive a diffusive exciton dynamics [3-5]. Different transport regimes ar
 e identified\, ranging from adiabatic transport to a transient localizatio
 n regime [5]. Theseobservations are complemented by simulations of two-dim
 ensional electronic spectroscopy (2DES) signals which highlight coherent v
 ibronic effects and spectral diffusion due to conformational  \nfluctuatio
 ns [6].\n\n[1] H. Wang\, J. Phys. Chem. A 119\, 7951–7965 (2015).\n\n[2]
  P. Eisenbrandt\, M. Ruckenbauer\, S. Roemer\, I. Burghardt\, J. Chem.  \n
 Phys. 149\, 174101 (2018).\n\n[3] R. Binder\, I. Burghardt\, Faraday Discu
 ss.\, 221\, 406-427 (2020).\n\n[4] W. Popp\, D. Brey\, R. Binder\, I Burgh
 ardt\, Annu. Rev. Phys. Chem.\,  \n72\, 591-616 (2021).\n\n[5] D. Brey\, I
 . Burghardt\, J. Phys. Chem. Lett. 15\, 1836–1845 (2024).\n\n[6] D. Brey
 \, I. Burghardt\, J. Chem. Phys. 162\, 244112 (2025).
LOCATION:Zoom Meeting https://cam-ac-uk.zoom.us/j/81431364340?pwd=YcyJI6g1
 7sM8JqiLjajuc8mgvKMR0S.1 
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