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We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
We discuss the key principles of artificial photosynthesis for photovoltaic energy conversion. We demonstrate these principles by examining the operation of the so-called "dye sensitized solar cell" (DSSC) - a photoelectrochemical device…
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution…
A remarkable amount of theoretical research has been carried out to elucidate the physical origins of the recently observed long-lived quantum coherence in the electronic energy transfer process in biological photosynthetic systems.…
Until recently it was believed that photosynthesis, a fundamental process for life on earth, could be fully understood with semi-classical models. However, puzzling quantum phenomena have been observed in several photosynthetic…
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting complexes, they encode the…
Despite several different measures of efficiency that are applicable to the photosynthetic systems, a precise degree of efficiency of these systems is not completely determined. Introducing an efficient model for the dynamics of…
Biomolecular light-harvesting antennas operate as nanoscale devices in a regime where the coherent interactions of individual light, matter and vibrational quanta are non-perturbatively strong. The complex behaviour arising from this could,…
There are successful applications of the holographic AdS/CFT correspondence to high energy and condensed matter physics. We apply the holographic approach to photosynthesis that is an important example of nontrivial quantum phenomena…
A master equation, derived from the non-Markovian quantum state diffusion (NMQSD), is used to calculate excitation energy transfer in the photosynthetic Fenna-Matthews-Olson (FMO) pigment-protein complex at various temperatures. This…
Donor-acceptor (D-A) type copolymers show great potential for the application in the active layer of organic solar cells. Nevertheless the nature of the excited states, the coupling mechanism and the relaxation pathways following…
In natural light harvesting systems, the sequential quantum events of photon absorption by specialized biological antenna complexes, charge separation, exciton formation and energy transfer to localized reaction centers culminates in the…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
The emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate modelling of photopigments is important to understand the…
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 switched on at large distances, to the ground state…
We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
The photonic density of states (PDS) of the eigen polarizations (EPs) in cholesteric liquid crystal (CLC) cells are calculated. The exact analytic expressions for the reflection and transmission matrices for the finite thickness CLC layer…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…