5 papers
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…
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…