A review is given on the multiconfiguration time-dependent Hartree (MCTDH) method, which
is an algorithm for propagating wavepackets. The formal derivation, numerical …

▪ Abstract Nonadiabatic effects play an important role in many areas of physics and
chemistry. The coupling between electrons and nuclei may, for example, lead to the …

A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH)
theory is presented. In this new approach, the single-particle (SP) functions in the original …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates
multidimensional quantum dynamics calculations by representing the wavepacket in an …

Quantum molecular dynamics describes the time-evolution of a chemical system at the
atomic level by directly solving the Schrödinger equation. Time-dependent methods …

In this Colloquium, the wave-function-based multiconfigurational time-dependent Hartree
approaches to the dynamics of indistinguishable particles (MCTDH-F for fermions and …

The molecular dynamics of pyrazine after excitation to the S 2 electronic state is investigated
using the S 2 absorption spectrum as a benchmark. We first present a realistic model …

Multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory is a rigorous and
powerful method to simulate quantum dynamics in complex many-body systems. This …