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SUMMARY:General Purpose Implementations of Semiclassical Molecular Dynamic
 s for CPU and GPU hardware
DTSTART:20140224T151500
DTEND:20140224T161500
DTSTAMP:20260407T230434Z
UID:8bc6f918b484416e2d3656cdbba234afcb2eac8d8725a968a742d706
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Michele Ceotto\, University of Milan\nAbstract:General Pur
 pose Implementations of Semiclassical Molecular Dynamics for CPU and GPU h
 ardware.\nThe calculation of the semiclassical propagator is a Monte Carlo
  integration over classical trajectories. This can be accelerated either b
 y importance sampling or by parallelization of the phase space integration
 . In the first case\, a multiple coherent states time-averaging [1] semicl
 assical initial value representation (MC-TA-SC-IVR) method for spectra cal
 culations is presented.[2\, 3] The method is implemented for ab initio sem
 iclassical simulations\, i.e. a direct dynamics approach\, and it is shown
  to faithfully reproduce all kind of quantum effects\, including ZPEs\, an
 harmonicities\, tunneling splittings\,[4] resonances [5] and vibrational e
 igenfunctions.[6] This on-the-fly approach is useful in particular for com
 plex systems\,[7\, 8] where the elaboration of a pre-computed potential en
 ergy surface can turn into a formidable task. In the second case\, SC-IVR 
 is implemented for GPUs hardware. [9] An almost constant scaling for GPU c
 alculations versus a linear scaling for CPU ones is found respect to the n
 umber of trajectories. Issues and limitations related to the GPU implement
 ation will be discussed.\n[1] A. L. Kaledin and W. H. Miller\, J. Chem. Ph
 ys. 118\, 7174 (2003)\n[2] M. Ceotto\, S. Atahan\, S. Shim\, G. F. Tantard
 ini\, 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] R. Conte\, A. Aspuru-Guzik\, and M. Ceotto\
 , J. Phys. Chem. Lett. 4\, 3407-3412 (2013)\n[5] M. Ceotto\, D. Dell'Angel
 o\, and G. F. Tantardini\, J. Chem. Phys. 133\, 054701 (2010)\n[6] M. Ceot
 to\, S. Valleau\, G. F. Tantardini\, and A. Aspuru-Guzik\, J. Chem Phys. 1
 34\, 234103 (2011)\n[7] M. Ceotto\, G. F. Tantardini\, and A. Aspuru-Guzik
 \, J. Chem. Phys. 135\, 214108 (2011)\n[8] M. Ceotto\, Y. Zhuang\, and W.L
 . Hase\, J. Chem. Phys. 138\, 054116 (2013)\n[9] D. Tamascelli\, F. D'Ambr
 osio\, R. Conte\, and M. Ceotto\, in progress
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CONFIRMED
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