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VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:CECAM workshop: "Triggering out-of-equilibrium dynamics in molecul
 ar systems"
DTSTART:20230328T083000
DTEND:20230331T123000
DTSTAMP:20260413T092526Z
UID:547efc5772cc06341d766e2c4eb2e2337ad2790f0ba8cc43aea7df74
CATEGORIES:Conferences - Seminars
DESCRIPTION:You can apply to participate and find all the relevant informa
 tion (speakers\, abstracts\, program\,...) on the event website: https://
 www.cecam.org/workshop-details/1118\nRegistration for this workshop is for
 mally closed. Please get in touch with the organizers directly if you woul
 d like to discuss participation.\n\nDESCRIPTION:\nDescribing the out-of-eq
 uilibrium dynamics of molecular systems with numerical simulations is a ch
 allenging task\, whether it happens in the gas phase or in the condensed p
 hase. While the quantum-mechanical evolution equations are essentially kno
 wn\, they can be employed to describe the dynamics of systems of “experi
 mental complexity” only by invoking approximations [1-8]\, which make th
 em treatable on a computer. Phenomena initiated or driven by different lig
 ht sources [9-15] are of interest nowadays for potential applications in t
 he control of chemical reactions\, or in domains like energy conversion an
 d phase transitions. High-energy charged particles interacting with solids
  [16] or biological matter [17] are capable of inducing strong non-equilib
 rium responses and damages in the target systems. Exciton formation follow
 ed by charge recombination and photoluminescence [18] or charge separation
  [19\, 20] for the production of electric current are currently of major i
 nterest for the development of organic electronic devices. Those phenomena
  happen at the frontier between physics and chemistry\, and as a result a 
 complete understanding of their microscopic details requires an intense kn
 owledge exchange between the communities. In addition\, the complexity of 
 the developed equations requires a strong support from mathematics and com
 puter-science experts to facilitate the development of efficient theoretic
 al and computational tools for the simulations [21\, 22].\n \nThe purpose
  of this alternative workshop is not to discuss applications per se\, but
  rather to focus on how theory and simulations can achieve a realistic des
 cription of the fundamental physics underlying out-of-equilibrium (quantum
 ) dynamics in complex molecular systems while preserving as much as possib
 le a broad perspective of the field. We are interested in how light-matter
  [5\, 9\, 10\, 12-14] and system-environment [23\, 24] interactions are mo
 delled\, how to account for quantum (nuclear and electronic) effects [1-5]
  at a low computational cost\, how to obtain multi-scale information (in t
 ime and in space) at a reasonable computational cost\, and how the out-of-
 equilibrium process is slowly reaching equilibrium again. Discussions on c
 urrent theoretical and software developments are essential as well for adv
 ancements in the field. Quantum-mechanical approaches that treat microscop
 ic systems out of equilibrium can be based on the time-dependent Schrödin
 ger equation\, where the interaction with light is treated within perturba
 tion theory\, or explicitly in the classical limit\, or in the strong coup
 ling regime\; QM/MM approaches are often employed to model the effect of t
 he environment\, as well as generalized master equations based on a densit
 y-matrix formalism. These application-oriented questions and theory-relate
 d efforts are very general and of concern for any of the examples listed a
 bove. Therefore\, we aim at bringing together during this alternative work
 shop a broad variety of expertise and background\, with personalities will
 ing to share not only their knowledge and recent developments\, but also t
 heir failures. As such\, participants should be ready for open and constru
 ctive discussions to advance the fields in different directions.\n\nRefere
 nces\n[1] L. Lacombe\, N. Hoffmann\, N. Maitra\, Phys. Rev. Lett.\, 123\,
  083201 (2019)\n[2] Š. Sršeň\, J. Sita\, P. Slavíček\, V. Ladányi\, 
 D. Heger\, J. Chem. Theory Comput.\, 16\, 6428-6438 (2020)\n[3] S. Rathna
 chalam\, M. Menger\, S. Faraji\, J. Phys. Chem. B\, 125\, 2231-2240 (2021
 )\n[4] I. Burghardt\, R. Carles\, C. Fermanian Kammerer\, B. Lasorne\, C. 
 Lasser\, arXiv:2012.08373 [math.AP].\n[5] C. Lasser\, C. Su\, arXiv:2103.1
 1783 [quant-ph].\n[6] A. Kelly\, Faraday Discuss.\, 221\, 547-563 (2020)\
 n[7] F. Di Maiolo\, G. Worth\, I. Burghardt\, J. Chem. Phys.\, 154\, 1441
 06 (2021)\n[8] J. Eng\, T. Penfold\, Commun. Chem.\, 4\, 91 (2021)\n[9] A
 . Parise\, A. Alvarez-Ibarra\, X. Wu\, X. Zhao\, J. Pilmé\, A. de la Land
 e\, J. Phys. Chem. Lett.\, 9\, 844-850 (2018)\n[10] R. Ullah\, E. Artacho
 \, A. Correa\, Phys. Rev. Lett.\, 121\, 116401 (2018)\n[11] M. Simmermach
 er\, A. Kirrander\, N. Henriksen\, Phys. Rev. A\, 102\, 052825 (2020)\n[1
 2] P. Chakraborty\, Y. Liu\, S. McClung\, T. Weinacht\, S. Matsika\, J. Ph
 ys. Chem. Lett.\, 12\, 5099-5104 (2021)\n[13] T. Plé\, S. Huppert\, F. F
 inocchi\, P. Depondt\, S. Bonella\, J. Chem. Phys.\, 151\, 114114 (2019)\
 n[14] E. Marsili\, M. Olivucci\, D. Lauvergnat\, F. Agostini\, J. Chem. Th
 eory Comput.\, 16\, 6032-6048 (2020)\n[15] L. Ibele\, B. Curchod\, Phys. 
 Chem. Chem. Phys.\, 22\, 15183-15196 (2020)\n[16] M. Schirò\, F. Eich\, 
 F. Agostini\, J. Chem. Phys.\, 154\, 114101 (2021)\n[17] M. Barbatti\, J.
  Chem. Theory Comput.\, 16\, 4849-4856 (2020)\n[18] J. Suchan\, J. Janoš
 \, P. Slavíček\, J. Chem. Theory Comput.\, 16\, 5809-5820 (2020)\n[19] 
 F. Talotta\, S. Morisset\, N. Rougeau\, D. Lauvergnat\, F. Agostini\, J. C
 hem. Theory Comput.\, 16\, 4833-4848 (2020)\n[20] G. Worth\, Computer Phy
 sics Communications\, 248\, 107040 (2020)\n[21] A. Prlj\, L. Ibele\, E. M
 arsili\, B. Curchod\, J. Phys. Chem. Lett.\, 11\, 5418-5425 (2020)\n[22] 
 R. Crespo-Otero\, M. Barbatti\, Chem. Rev.\, 118\, 7026-7068 (2018)\n[23]
  B. Curchod\, T. Martínez\, Chem. Rev.\, 118\, 3305-3336 (2018)\n[24] J.
  Tully\, The Journal of Chemical Physics\, 137\, 22A301 (2012)
LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
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