Hans-Dieter Meyer: Introduction to Multiconfiguration Time-Dependent Hartree (MCTDH): Applications to naphthalene, anthracene, and the protonated water dimer

The Multiconfiguration Time-Dependent Hartree (MCTDH) [1], an efficient method for solving problems of chemical quantum dynamics, is introduced and its multi-layer extension (ML-MCTDH) is briefly discussed. The performance of the MCTDH method is demonstrated by example applications of MCTDH and ML-MCTDH. We shall discuss photoelectron spectra of naphthalene and anthracene [2], and the infrared absorption spectrum of H5O2+ [3].

[1] H.-D. Meyer, U. Manthe, and L.S. Cederbaum. The multi-configurational time-dependent Hartree approach. Chem. Phys. Lett. 165 (1990), 73.

[2] Q. Meng and H.-D. Meyer A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations. J. Chem. Phys. 138 (2013), 014313.

[3] O. Vendrell, F. Gatti, and H.-D. Meyer Full dimensional (15D) quantum-dynamical simulation of the protonated water dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues. J. Chem. Phys. 131 (2009), 034308.