Related papers: Open quantum system parameters from molecular dyna…
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…
The most recent crystal structure of the Fenna-Matthews-Olson (FMO) protein complex indicates that each subunit contains an additional eighth chromophore. It has been proposed that this extra site functions as a link between the chlorosome…
Photosynthesis relies on efficient energy relaxation within the excited-state manifold of pigment-protein complexes. Since the protein scaffold is rather flexible, the resulting energetic and structural disorder gives rise to a complex…
The use of low-dimensional structures such as quantum wells, wires or dots in the absorbing regions of solar cells strongly affects the spectral response of the latter, the spectral properties being drastically modified by quantum…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
We present a Green's function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in a mesoscopic system of N Fermi particles moving independently in a linear potential. The…
We develop a quantum scattering model to describe the exciton transport through the Fenna-Matthews-Olson(FMO) complex. It is found that the exciton transport involved the optimal quantum coherence is more efficient than that involved…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the…
We present a machine learning-based approach for characterising the environment that affects the dynamics of an open quantum system. We focus on the case of an exactly solvable spin-boson model, where the system-environment interaction,…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Representation of molecular vibrational degrees of freedom by independent harmonic oscillators, when describing electronic spectra or electronic excitation energy transport, raises unfavourable effects as vibrational energy relaxation…
The structure of Fenna-Matthews-Olson (FMO) light-harvesting complex has long been recognized as containing seven bacteriochlorophyll (BChl) molecules. Recently, an additional BChl molecule was discovered in the crystal structure of the FMO…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham…
We analyze the fluctuations of an electronic thermal current across an idealized molecular junction. The focus here will be on the spectral features of the resulting heat fluctuations. By use of the Green functionmethod we derive an…
In recent years single molecule force spectroscopy has opened a new avenue to provide profiles of the complex energy landscape of biomolecules. In this field, quantitative analyses of the data employing sound theoretical models, have played…
The role of quantum coherence and the environment in the dynamics of excitation energy transfer is not fully understood. In this work, we introduce the concept of dynamical contributions of various physical processes to the energy transfer…
Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description of photochemical processes during light harvesting, spectral densities are key quantities. They serve as input…
We explore the feasibility of coherent control of excitonic dynamics in light harvesting complexes, analyzing the limits imposed by the open nature of these quantum systems. We establish feasible targets for phase and phase/amplitude…