Related papers: Multi-Layer Multi-Configuration Time-Dependent Har…
The coupled exciton-vibrational dynamics of a three-site model of the FMO complex is investigated using the Multi-layer Multi-configuration Time-dependent Hartree (ML-MCTDH) approach. Emphasis is put on the effect of the spectral density on…
The coupled exciton-vibrational dynamics of a 3-site FMO model is investigated using the numerically exact multilayer multiconfiguration time-dependent Hartree approach. Thereby the vibrational mode specific coupling to local electronic…
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…
Two-dimensional optical spectroscopy experiments have shown that exciton transfer pathways in the Fenna-Matthews-Olson (FMO) photosynthetic complex differ drastically under reduced and oxidised conditions, suggesting a functional role for…
Using methods of condensed matter and statistical physics, we examine the transport of excitons through the Fenna-Matthews-Olson (FMO) complex from a receiving antenna to a reaction center. Writing the equations of motion for the exciton…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…
We show that the efficient excitation energy transfer in the Fenna-Matthews-Olson molecular aggregate under realistic physiological conditions is fueled by underdamped vibrations of the embedding proteins. For this, we present numerically…
We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new developed modified scaled hierarchical approach [Shi Q. et al, J Chem Phys…
We extent the recently developed Multi-Layer Multi-Configuration Time-Dependent Hartree method for Bosons (ML-MCTDHB) for simulating the correlated quantum dynamics of bosonic mixtures to the fermionic sector and establish a unifying…
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on weak coupling between chromophores, and…
A vibronic-exciton model is applied to investigate the mechanism of enhancement of coherent oscillations due to mixing of electronic and nuclear degrees of freedom recently proposed as the origin of the long-lived oscillations in 2D spectra…
The dynamics of the excitation energy transfer (EET) in photosynthetic complexes is an interesting question both from the perspective of fundamental understanding and the research in artificial photosynthesis. Challenges persist in…
We show that the dynamics of (vertical) Franck-Condon excitations in the regime where Holstein-coupled vibrational modes mix strongly with electronic degrees of freedom sharply contrasts with the known self-localized behavior of…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network…
The Fenna Mathews Olson (FMO) complex of green sulphur bacteria is an example of a photosynthetic pigment protein complex, in which the electronic properties of the pigments are modified by the protein environment to promote efficient…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
Frenkel exciton population dynamics of an excitonic dimer is studied by comparing results from a quantum master equation (QME) involving rates from second-order perturbative treatment with respect to the excitonic coupling with…
We employ the MultiConfiguraional Time-Dependent Hartree for Bosons (MCTDHB) method to study excited states of interacting Bose-Einstein condensates confined by harmonic and double-well trap potentials. Two approaches to access excitations,…