2 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…