Department of Chemical Sciences
School of Natural Sciences

October 13, 2014 at 4.00 pm in AG-69

Title :

Accurate and Efficient Quantum Dynamics for Photo-Absorption and Molecule-Surface Scattering Processes

Abstract :

The major focus of the talk will be to explore the efficiency of parallelized TDDVR algorithm to perform dynamics on vibronically coupled electronic manifold for photo-absorption spectra [1] and molecule-surface scattering problem [2]. The parallelized algorithm shows closely linear scalability with increasing number of processors. The dynamical outcomes, e.g., population, photoelectron spectra and diffused interstellar bands etc. of this quantum-classical approach show good agreement with the findings of well established quantum dynamical MCTDH method [3]as well as experimental observations. We also carry out four (4D X 2D) and six (6D) dimensional quantum dynamics on an effective Hamiltonian derived by assuming weakly correlated interactions between molecular DOFs with surface modes and electron-hole pair (elhp) excitations through a Hartree product type wave function and depict the calculated sticking/transition probabilities as well as energy transfer from molecule to the surface at different surface temperature for D2(v=0, 1; j=0) - Cu(111) collision. The phonon modes change the chemisorption process, whereas both phonon and elhp interactions show physically meaningful trend both for sticking as well as transition probabilities w.r.t other theoretical calculations [4] and experimental results [5,6].


  1. B. A. Khan, S. Sardar, T. Sahoo, P. Sarkar, S. Adhikari, J. Theor. Comp. Chem., 12, 1350042 (2013).
  2. S. Mandal, T. Sahoo, S. Ghosh, S. Adhikari, J. Phys. Chem A, (submitted, 2014).
  3. S. Ghanta, V. S. Reddy, S. Mahapatra, Phys. Chem. Chem. Phys., 13, 14523 (2011).
  4. J. C. Tremblay, G. Fuechsel, P. Saalfrank, Phy. Rev. B, 86, 045438 (2012).
  5. C. T. Rettner, D. J. Auerbach, A. H. Michelsen, Phy. Rev. Lett., 68, 1164 (1992).
  6. C. T. Rettner, A. H. Michelsen, D. J. Auerbach, Chem. Phys. 175, 157 (1993).