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Semiclassical approach for all-atom nonadiabatic simulations of excitation energy transfer processes in photosynthetic complexes Young Min Rhee Department.

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Presentation on theme: "Semiclassical approach for all-atom nonadiabatic simulations of excitation energy transfer processes in photosynthetic complexes Young Min Rhee Department."— Presentation transcript:

1 Semiclassical approach for all-atom nonadiabatic simulations of excitation energy transfer processes in photosynthetic complexes Young Min Rhee Department of Chemistry POSTECH (Pohang University of Science and Technology)

2 Young Min Rhee, 2013 http://singlet.postech.ac.kr Quantum coherence in photosynthesis Debates, debates, debates, …

3 Young Min Rhee, 2013 Detailed look? http://singlet.postech.ac.kr Theoretical approaches!

4 Young Min Rhee, 2013 http://singlet.postech.ac.kr Quantum coherence vs hopping Classical hopping

5 Young Min Rhee, 2013 http://singlet.postech.ac.kr Quantum coherence vs hopping Classical hopping

6 Young Min Rhee, 2013 http://singlet.postech.ac.kr Quantum coherence vs hopping Coherent transfer Can be faster!

7 Young Min Rhee, 2013 http://singlet.postech.ac.kr Classroom chaos…

8 Young Min Rhee, 2013 http://singlet.postech.ac.kr Class I constant H + abstract model bath Class II more realistic H, but ground state-like bath Class III bath relaxation upon electronic changes Classes of theoretical approaches H.W. Kim; A. Kelly; J.W. Park; YMR, JACS 134, 11640 (2012)

9 Young Min Rhee, 2013 Importance of the model consistency What if the potential is switched for better accuracy?  Potential exaggeration in One potential model should be adopted all the time http://singlet.postech.ac.kr

10 Young Min Rhee, 2013 http://singlet.postech.ac.kr Class I constant H + abstract model bath Class II more realistic H but ground state-like bath Class III bath relaxation upon electronic changes Classes of theoretical approaches

11 Young Min Rhee, 2013 http://singlet.postech.ac.kr Class I constant H + abstract model bath Class II more realistic H but ground state-like bath Class III bath relaxation upon electronic changes Classes of theoretical approaches

12 Young Min Rhee, 2013 http://singlet.postech.ac.kr Modeling for the chromophore complex Diagonals: force-field approach Off-diagonals: transition charge electrostatic potential (TrESP) [Madjet et al. JPCB 110, 17268 (2006)]  Fluctuations with all-atom interaction

13 Young Min Rhee, 2013 http://singlet.postech.ac.kr Electronic structure theory  Direct passage toward studying dynamics Modeling for the chromophore complex

14 Young Min Rhee, 2013 Can this be reliable? http://singlet.postech.ac.kr  Decent to good agreement!

15 Young Min Rhee, 2013 http://singlet.postech.ac.kr mapping formalism All atom  Semiclassical approach H. Kim; A. Nassimi; R. Kapral, JCP 129, 084102 (2008) A. Kelly; YMR, JPCL 2, 808 (2011) Partial Wigner transform

16 Young Min Rhee, 2013 http://singlet.postech.ac.kr Semiclassical approach: PBME Mapping approach: N quantum states  N fictitious harmonic oscillator  Dynamics of electronic states : Dynamics of (r, p) with Hamiltonian (Classical-looking) Newton-like mechanics toward multiple surface dynamics! Modeling efforts

17 Young Min Rhee, 2013 http://singlet.postech.ac.kr Confinement versus electrostatics Mutation study Confinement dominates over electrostatics for FMO Wild type ALA-mutant Electrostatic mutant H.W. Kim; A. Kelly; J.W. Park; YMR, JACS 134, 11640 (2012)

18 Young Min Rhee, 2013 http://singlet.postech.ac.kr Nature of initial state When started from non-oscillatory initial state Fluctuation “kicks” stationary into oscillatory Still becomes oscillatory after ~20 fs

19 Young Min Rhee, 2013 http://singlet.postech.ac.kr Vibrational effects? With active chromophore vibration With silenced chromophore vibration No coherence??? Classical nature: exaggeration of vibrational effect (faster decoherence) H.W. Kim; A. Kelly; J.W. Park; YMR, JACS 134, 11640 (2012)

20 Young Min Rhee, 2013 http://singlet.postech.ac.kr Ensemble versus single molecules Each is coherent in its own manner “Rigid” protein keeps coherence Coherent even with classical vibrations

21 Young Min Rhee, 2013 http://singlet.postech.ac.kr Future prospects Better QCLE than PBME? Semi-classical but yet classical Zero-point energy leaking Currently, horrible when states are largely separated Better potential for more reliable modeling? Different systems with QM effects?

22 Young Min Rhee, 2013 http://singlet.postech.ac.kr Conclusions All-atom level insight: POSSIBLE!!! Rigid nature of protein Chromophore alignment maintenance Coherent coupling Fidelity in photosynthesis? Flexible nature of protein Coupling fluctuation Diversity? H.W. Kim; A. Kelly; J.W. Park; YMR, JACS 134, 11640 (2012)

23 Young Min Rhee, 2013 http://singlet.postech.ac.kr Acknowledgements Aaron Kelly: PBME Hyun Woo Kim: MD interface Jae Woo Park: IM/MM Sun Mi Choi Weon-Gyu Lee Chang Woo Kim Postech (equipment) KOSEF / KRF / IBS ( \$ ) KISTI (CPU time) Q-Chem And YOU!!!

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