Institute of Inorganic Chemistry Institute News
MCTDH-Simulationen der Elektronendynamik unter Einbeziehung von gebundenen Zuständen und Kontinuumszuständen: Einfluss der Potentialdarstellung

MCTDH simulations of electron dynamics combining bound and continuum states: Impact of the potential representation

The research group led by Prof. Annika Bande recently published a very interesting paper in collaboration with partners:

The inter-quantum dot Coulombic decay is an efficient decay process in quantum dot dimers. 

Electron dynamics simulations with the multiconfiguration time-dependent
Hartree (MCTDH) method have so far been limited to model systems with electrons confined
in reduced dimensions, due to the computational cost of evaluating the Coulomb interaction integral.
Here we compare two numerical potential representations for evaluating the Coulomb integral.
In conjunction with this, a novel coordinate-based two-electron wavefunction ansatz
is employed and shown to be as accurate as the conventional particle-based ansatz.

Group: AG Bande, with collaborators

Authors: Marando, Sara; Schubert, Frederic; Das, Subhra K.; Salvai, Ramiro; Peláez, Daniel; Bande, Annika

Link: https://doi.org/10.1016/j.cplett.2026.142954