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SUMMARY:Modeling\, Simulating\, and Analyzing 2D IR-Raman and 2D electroni
 c-vibrational Spectroscopies
DTSTART:20190926T171500
DTEND:20190926T181500
DTSTAMP:20260412T130637Z
UID:ed9ead502d0b29f9f27c86876e1689ccc7713f72b1165edb9c040f62
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof Yoshitaka Tanimura \nKyoto University\, Japan\nUnderstand
 ing dynamics in complex environments of molecular liquids and biological s
 ystems has been a central topic of investigation in chemistry and biology\
 , because many important chemical processes occur exclusively in such medi
 a. The key feature of this system is that it describes irreversible dynami
 cs refers to open quantum dynamics through which the primary system evolve
 s toward the thermal equilibrium state at finite temperature. Our group ha
 ve been working on this problem on the basis of the reduced equations of m
 otion approach. In this talk\, I overview our latest results for the follo
 wing three topics.\n \n1) 2D IR-Raman spectroscopy for liquid water [1].\
 n2) Machine learning approach for modeling liquids water [2]\n2) 2D electr
 onic vibrational spectroscopies (2DEVS) for non-adiabatic transition syste
 m[3-5]\n \n \nReferences (PDF: http://theochem.kuchem.kyoto-u.ac.jp/publ
 ic/)\n[1] H. Ito and Y. Tanimura\, Simulating 2D IR-Raman and Raman spectr
 oscopies for inter-molecular and intramolecular modes of liquid water\, J.
 Chem.Phys.144\, 074201 (2016).(pdf)\n[2] S. Ueno and Y. Tanimura\, Modelin
 g intermolecular and intramolecular modes of liquid water with using multi
 ple heat baths: Data-mining approach\, in preparation.\n[3] T. Ikeda and Y
 . Tanimura\, Probing photo isomerization processes by means of multi-dimen
 sional electronic spectroscopy: The multi-state quantum hierarchal Fokker-
 Planck Equation approach\, J. Chem. Phys. 146\, 014102 (2017).(pdf)\n[4] T
 .Ikeda and Y.Tanimura\, Phase-space wavepacket dynamics of internal conver
 sion via conical intersection: Multi-state q. Fokker-Planck eq. approach\,
  Chem. Phys. 515\, 203 (2018). (pdf)\n[5] T. Ikeda and Y. Tanimura\, Low-T
 emperature Q. Fokker-Planck and Smoluchowski Equations and Their Extension
  to Multistate Systems\, J. Chem.Theo. Comp.15 2517 (2019). (pdf)\n[6] T. 
 Ikeda\, Y. Tanimura and A. Dijkstra\, Modeling and analyzing a photo-drive
 n molecular motor system: Ratchet dynamics and non-linear optical spectra\
 , J. Chem. Phys. 150\, 114103 (2019). (pdf)\n \n2D IR-Raman spectra of li
 quid water calculated from full MD simulations for (i) 2D Raman-IR-IR\, (i
 i) 2D IR-Raman-IR and (iii) 2D IR-IR-Raman spectroscopies. (Ref. [1])\n \
 n2D EVS for non-adiabatic dynamics (Ref .3)\n \nTransient absorption spec
 tra of a three-state system (right figure) for an overdamped case obtained
  from the (i) multi-state quantum Smoluchowski Eq. (MS-QSE-LT) (ii) multi-
 state classical Smoluchowski Eq. (MS-SE) or Zusman Eq.\, (iii) fewest swit
 ch surface hopping (FSSH) methods\, and (iv) Ehrenfest methods\, respectiv
 ely. (Ref. [5])\n \n 
LOCATION:BCH 2201 https://plan.epfl.ch/?room==BCH%202201
STATUS:CONFIRMED
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