In this paper, we develop quantum dynamical methods capable of treating the dynamics of
chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) …

The hierarchical equations of motion (HEOM) method is a numerically exact open quantum
system dynamics approach. The method is rooted in an exponential expansion of the bath …

The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method and the
density matrix renormalisation group (DMRG) are powerful workhorses applied mostly in …

Numerically exact simulations of quantum reaction dynamics, including nonadiabatic effects
in excited electronic states, are essential to gain fundamental insights into ultrafast chemical …

Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-
rank tensors based on the tree topology, serving as the foundation of the multi-layer multi …

The correlation discrete variable representation (CDVR) enables (multilayer) multi-
configurational time-dependent Hartree (MCTDH) calculations with general potentials. The …

We derive general bivariational equations of motion (EOMs) for time-dependent wave
functions with biorthogonal time-dependent basis sets. The time-dependent basis functions …

The multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach can
suffer from numerical instabilities whenever the wavefunction is weakly entangled. These …

Abstract The software MCEND (Multi-Configuration Electron-Nuclear Dynamics) is a free
open-source program package which simulates the quantum dynamics of electron-nuclei …

The ultrafast quantum dynamics of photophysical processes in complex molecules is an
extremely challenging computational problem with a broad variety of fascinating …