3 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-ph2024
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…
physics.chem-ph2024
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…