12 citations · 12 across the 5 of their papers we have counts for
5 papers
FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
Richard Einsele, Roland Mitric
We present the fragment molecular orbital method (FMO) combined with the GFN1-xTB extended tight-binding approach (FMO-xTB) for efficient quantum-mechanical calculations of large m…
DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
Richard Einsele, Xincheng Miao, Luca Nils Philipp +1
The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be ap…
FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime
Richard Einsele, Luca Nils Philipp, Roland Mitrić
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecu…
Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
Richard Einsele, Roland Mitrić
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-fun…
Long-range Corrected Fragment Molecular Orbital Density-Functional Tight-binding Method for Excited States in Large Molecular Systems
Richard Einsele, Joscha Hoche, Roland Mitric
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we comb…