| Abstrakt: |
Ever since the dawn of quantum mechanics, it has been recognized that molecular systems are intrinsically quantum and should be treated as such if a quantitatively accurate characterization of their spectroscopy and dynamics is to be achieved. For small systems, quantum mechanical treatments of scattering dynamics are possible and they are well suited for identifying quantum features in collision dynamics, such as resonances. The work of Petersen I et al. i , applying optical control theory to a tunneling problem, completes this survey of semiclassical phase-space dynamics.[57] Nonadiabatic transitions on multiple coupled PESs add an additional non-classical feature in photochemical dynamics. While MCTDH and ML-MCTDH are currently dominating the field of rigorous time-dependent quantum wave-packet calculations for multi-dimensional systems, related as well as novel computational methods, which aim at the efficient pruning of the relevant Hilbert space, such as the density matrix renormalization group (DMRG), matrix product state (MPS), or tensor train (TT) techniques, may reduce or even eliminate the exponential scaling of the cost of accurate quantum dynamics calculations. [Extracted from the article] |
