Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 14, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0046933
Keywords
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Funding
- Humboldt Foundation
- German-Israeli Foundation for Scientific Research and Development
- GIF [I-1337-302.5/2016]
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The ML-GMCTDH method was applied beyond its basic two-layer variant for the first time in this study. Efficient simulations were carried out for non-adiabatic dynamics in an oligothiophene-fullerene charge transfer complex with excellent agreement with reference calculations.
We report on first applications of the Multi-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (ML-GMCTDH) method [Romer et al., J. Chem. Phys. 138, 064106 (2013)] beyond its basic two-layer variant. The ML-GMCTDH scheme provides an embedding of a variationally evolving Gaussian wavepacket basis into a hierarchical tensor representation of the wavefunction. A first-principles parameterized model Hamiltonian for ultrafast non-adiabatic dynamics in an oligothiophene-fullerene charge transfer complex is employed, relying on a two-state linear vibronic coupling model that combines a distribution of tuning type modes with an intermolecular coordinate that also modulates the electronic coupling. Efficient ML-GMCTDH simulations are carried out for up to 300 vibrational modes using an implementation within the QUANTICS program. Excellent agreement with reference ML-MCTDH calculations is obtained.
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