Related papers: Exciton coherence lifetimes from electronic struct…
A generalized collision model is developed to investigate coherent charging a single quantum battery by repeated interactions with many-atom large spins, where collective atom operators are adopted and the battery is modeled by a uniform…
Achieving robust and scalable convergence for simulation of realistic power flow cases can be challenging. One specific issue relates to the disconnected solution space that is created by the use of piecewise-discontinuous models of power…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
The study shows that presence of the quantum coherent, unitary component of the evolution of the system can improve constancy of heat engines, i.e., decrease fluctuations of the output power, in comparison with purely stochastic setups.…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
Bridged triarylamines, so-called N-heterotriangulenes (N-HTAs) are promising organic semiconductors for applications in optoelectronic devices. Thereby the electronic structure at organic/metal interfaces and within thin films as well as…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
We prove that a diagrammatic evaluation of the Kubo formula for the electronic transport conductivity due the exchange of bosonic excitations, in the usual conserving ladder approximation, yields a result consistent with the Boltzmann…
Electronic transport through a two-level system driven by external electric field and coupled to (magnetic or non-magnetic) electron reservoirs is considered theoretically. The basic transport characteristics such as current and tunnel…
Electrical conductivity (sigma_dc) of the cellular Si/SiC ceramic composites has been measured over a temperature range 25-1073 K while the thermoelectric power (S) has been measured over 25-300 K. Remarkably, these cellular compounds…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The light-harvesting efficiency of a photoactive molecular complex is largely determined by the properties of its electronic quantum states. Those, in turn, are influenced by molecular vibrational states of the nuclear degrees of freedom.…
We introduce a model for a periodically driven electron pump that sequentially interact with an arbitrary number of heat and particle reservoirs. Exact expressions for the thermodynamic fluxes, such as entropy production and particle flows…
We study electron transport through a domain wall in a ferromagnetic nanowire subject to spin-dependent scattering. A scattering matrix formalism is developed to address both coherent and incoherent transport properties. The coherent case…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. In this review,…
Is it possible to infer the time evolving quantum state of a multichromophoric system from a sequence of two-dimensional electronic spectra (2D-ES) as a function of waiting time? Here we provide a positive answer for a tractable model…
Anisotropic nanophotonic structures can couple the levels of a quantum emitter through the quantum interference effect. In this paper we study the coupling of quantum emitters excited states through the modes of a fully anisotropic…
The quantum-dynamical mechanism of photoinduced subpicosecond exciton dissociation and the concomitant formation of a charge-separated state at a TFB:F8BT polymer heterojunction is elucidated. The analysis is based upon a two-state vibronic…