73 citations · 281 across the 13 of their papers we have counts for
13 papers
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…
Quantum-classical Dynamics of Vibration-Induced Autoionization in Molecules
Kevin Issler, Roland Mitric, Jens Petersen
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach…
Internal Conversion Rates from the Extended Thawed Gaussian Approximation: Theory and Validation
Michael Wenzel, Roland Mitric
The theoretical prediction of the rates of nonradiative processes in molecules is fundamental to assess their emissive properties. In this context, global harmonic models have been…
The Role of Molecular Arrangement on the Dispersion in Strongly Coupled Metal-Organic Hybrid Structures
Maximilian Rödel, Polina Lisinetskaya, Maximilian Rudloff +4
Metal-organic hybrid structures have been demonstrated a versatile platform to study primary aspects of light-matter interaction by means of emerging states comprising excitonic an…
Ultrafast Photodynamics of Glucose
Jens Petersen, Joachim O. Lindner, Roland Mitric
We have investigated the photodynamics of -D-glucose employing our field-induced surface hopping method (FISH), which allows us to simulate the coupled electron-nuclear dynamics…
Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters
Polina G. Lisinetskaya, Roland Mitric
We demonstrate theoretically the possibility of optimal control of light propagation and exciton transfer in arrays constructed of subnanometer sized noble-metal clusters by using…
Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction
Ala Aldin M. H. M. Darghouth, Mark E. Casida, Xi Zhu +6
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two c…
Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
Ala Aldin M. H. M. Darghouth, Gabriela Calinao Correa, Sacha Juillard +3
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for it…
DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
Alexander Humeniuk, Roland Mitric
A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-con…
Fully quantum non-adiabatic dynamics in electronic-nuclear coherent state basis
Alexander Humeniuk, Roland Mitric
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible wit…
Non-Adiabatic Dynamics around a Conical Intersection with Surface-Hopping Coupled Coherent States
Alexander Humeniuk, Roland Mitrić
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrö…
Long-range correction for tight-binding TD-DFT
Alexander Humeniuk, Roland Mitric
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is…
Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
Jörg Megow, Merle I. S. Röhr, Marcel Schmidt am Busch +5
The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interactin…