Multidimensional quantum dynamics : MCTDH theory and applications

摘要: Introduction THEORY The Road to MCTDH Basic Theory Integration Schemes Preparation of the Initial Wavepacket Analysis Propagated Wave Packet for Density Operators Computing Eigenstates by Relaxation and Improved Iterative Diagonalzation Correlation Discrete Variable Represenation Potential Representations (potfit) Kinetic Energy EXTENSION TO NEW AREAS Direct Dynamics with Quantum Nuclei Multilayer Formulation Multiconfiguration Time-Dependent Hartree Shared Memory Parallelization Method Strongly Driven Few-Fermion Systems - MCTDHF Multiconfigurational Identical Particles Mixtures Thereof APPLICATIONS Multidimensional Non-Adiabatic Calculation Flux Functions: Rates Reaction Probabilities Polyatomic Chemical Reactions Reactive Non-Reactive Scattering Molecules From Surfaces Intramolecular Vibrational Redistribution Infrared Spectroscopy Open System Discretized Environments Proton Transfer Hydrated in Small Water Laser-Driven Control Molecular Wavepackets Dissociative Electron Attachment Using Ultracold Few-Boson Traps