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SUMMARY:A Mixed Semiclassical Initial Value Representation Time-averaging 
 Method for Spectroscopic Calculations
DTSTART:20150625T160000
DTEND:20150625T173000
DTSTAMP:20260407T051303Z
UID:a911f3f4cc84e8644f7edcdeb143be5f01cfce43a267522e3cc5417a
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Michele Ceotto\, Universita degli studi di Milano\nThe i
 nitial value representation semiclassical propagator (SC-IVR) is still mis
 sing applications to many dimensional complex system. In this talk I will 
 introduce a novel mixed semiclassical propagator with the time-averaging f
 iltering [1-10] for the calculations of spectroscopic properties of comple
 x systems. This propagator is well suited for system-bath models and it em
 ploys the coherent states embedded Herman-Kluk approximation for the syste
 ms and the thawed gaussian one for the bath degrees of freedom.[11-13]\n[1
 ] A. L. Kaledin and W. H. Miller\, J. Chem. Phys. 118\, 7174 (2003)\n[2] M
 . Ceotto\, S. Atahan\, S. Shim\, G. F. Tantardini\, and A. Aspuru-Guzik\, 
 Phys. Chem. Chem. Phys. 11\, 3861 (2009)\n[3] M. Ceotto\, S. Atahan\, G. F
 . Tantardini\, and A. Aspuru-Guzik\, J. Chem. Phys. 130\, 234113 (2009)\n[
 4] M. Ceotto\, D. Dell'Angelo\, and G. F. Tantardini\, J. Chem. Phys. 133\
 , 054701 (2010)\n[5] M. Ceotto\, S. Valleau\, G. F. Tantardini\, and A. As
 puru-Guzik\, J. Chem Phys. 134\, 234103 (2011)\n[6] M. Ceotto\, G. F. Tant
 ardini\, and A. Aspuru-Guzik\, J. Chem. Phys. 135\, 214108 (2011)\n[7] M. 
 Ceotto\, Y. Zhuang\, and W.L. Hase\, J. Chem. Phys. 138\, 054116 (2013)\n[
 8] D. Tamascelli\, F.S. Dambrosio\, R. Conte\, M. Ceotto\, J. Chem Phys.\,
  140\, 174109 (2014)\;\n[9] Y. Zhuang*\, M. R. Siebert\, W.L. Hase\, K.G. 
 Kay\, J. Chem. Theory and Computation\, 9 (1)\, 54-64 (2013)\;\n[10] R. Co
 nte\, A. Aspuru-Guzik\, M. Ceotto\, J. Phys. Chem. Lett.\, 4\, 3407−3412
  (2013)\;\n[11] F. Grossmann\, J. Chem. Phys. 125\, 014111 (2006)\n[12] M.
  Buchholz\, C.-M. Goletz\, F. Grossmann\, B. Schmidt\, J. Heyda\, P. Jungw
 irth\,  J. Phys. Chem. A 11\, 11199 (2012 )\n[13] C.-M. Goletz\, F. Gross
 mann\, J. Chem. Phys. 130\, 244107 (2009\nMax Buchholz\, Frank Grossmann\,
  and Michele Ceotto
LOCATION:EPFL\, BCH 3118 http://plan.epfl.ch/?request_locale=fr&room=BCH31
 18&domain=places
STATUS:CONFIRMED
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