High-dimensional quantum simulations performed with the ML-MCTDH method: Applications to difluorobenzene cations and surface scattering

• Applicant: Professor Dr. Hans-Dieter Meyer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2012 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 222326522

• Final Report Year: 2014

Final Report Abstract

Bei der volldimensionalen Berechnung der PE-Spektren von Difluorobenzol (30D), Naphthalen (48D) und Anthrazen (66D) konnte die ML-MCTDH Methode ihre hohe Effizienz eindrucksvoll unter Beweis stellen. Die MCTDH Rechnungen zu CO/Cu lieferten akkurate Schwingungsenergien und eine Analyse der Kopplungsmechanismen.

Publications

• Full dimensional quantum-mechanical simulations for the vibronic dynamics of diflurorbenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method. J. Chem. Phys. 137 (2012), 134302
  Q. Meng, S. Faraji, O. Vendrell, and H.-D. Meyer
  (See online at https://doi.org/10.1063/1.4755372)
• A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations. J. Chem. Phys. 138 (2013), 014313
  Q. Meng and H.-D. Meyer
  (See online at https://doi.org/10.1063/1.4772779)
• MCTDH study on vibrational states of the CO/Cu(100) system. J. Chem. Phys. 139 (2013), 164709
  Q. Meng and H.-D. Meyer
  (See online at https://doi.org/10.1063/1.4826258)
• A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide.. J. Chem. Phys. 141 (2014), 124309
  Q. Meng and H.-D. Meyer
  (See online at https://doi.org/10.1063/1.4896201)