[3/12] AIMR Special Seminar

03/04/2013

The AIMR Special Seminar will be held on March 12(Tue) at seminar room of AIMR main building.

Title

Quantum dynamics of ultrafast energy and charge transport in extended systems

Speaker

Irene Burghardt (Goethe university)

Date

12 March 2013 (Tue), 14:00 - 15:00

Venue

Seminar room, 2nd floor of AIMR main building

Abstract

Due to the complex interplay of site-site interactions and on-site vibronic coupling and trapping effects, often accompanied by coherent transients on ultrafast time scales, the photophysics of extended molecular systems requires an explicit quantum dynamical treatment in many dimensions. We present an approach that combines parametrized Hamiltonians, based on semiempirical or ab initio calculations, with accurate quantum dynamics simulations using the multiconfiguration time-dependent Hartree (MCTDH) method. As a key ingredient, spectral densities are determined from vibronic-coupling distributions or MD-generated correlation functions, and are subsequently mapped on a linear chain effective-mode representation. Applications are presented for ultrafast exciton dissociation at an oligothiophene-fullerene (P3HT:PCBM type) junction [2], and excitation energy transfer driven by torsional dynamics in poly-phenylene-vinylene (PPV) type systems [3].

  • R. Martinazzo, B. Vacchini, K. H. Hughes, I. Burghardt, J. Chem. Phys. 134, 011101 (2011), R. Martinazzo, K. H. Hughes, I. Burghardt, Phys. Rev. E 84, 030102(R) (2011).
  • H. Tamura, I. Burghardt, M. Tsukada, J. Phys. Chem. C 115, 9237 (2011), H. Tamura, R. Martinazzo, M. Ruckenbauer, I. Burghardt, J. Chem. Phys., in press (2012).
  • F. Sterpone, R. Martinazzo, A. N. Panda, and I. Burghardt, Z. Phys. Chem. 225, 541 (2011).

Contact

Hiroyuki Tamura
Advanced Institute for Materials Research, Tohoku University

Address: 2-1-1 Katahira Aobaku, Sendai, 980-0812 Japan
E-MAIL : hiroyuki@wpi-aimr.tohoku.ac.jp