Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient,
accurate, and versatile methods for high-dimensional quantum dynamics simulations …

Abstract Structure and dynamics of electronic excited states of molecular systems is of
contemporary interest to understand a rich variety of processes ranging from molecular …

The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate
high-dimensional quantum dynamics simulations. In the approach, the wavefunction is …

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

The addition of fluorine atoms to an aromatic ring brings about an additional set of π-
bonding and antibonding orbitals culminating after the addition of the sixth fluorine with a …

Hexafluorobenzene and many of its derivatives exhibit a chemoselective photochemical
isomerization, resulting in highly strained, Dewar-type bicyclohexenes. While the changes in …

The multi-layer multi-configurational time-dependent Hartree (MCTDH) approach is an
efficient method to study quantum dynamics in real and imaginary time. The present work …

A multi-layer multi-configurational time-dependent Hartree (MCTDH) approach using a
second quantization representation (SQR) based on optimized time-dependent orbitals is …

A new approach for the calculation of eigenstates with the state-averaged (multi-layer) multi-
configurational time-dependent Hartree (MCTDH) approach is presented. The approach is …

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