Related papers: Quantum-classical study of charge transport in org…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
The nonlocal electron-phonon couplings in organic semiconductors responsible for the fluctuation of intermolecular transfer integrals has been the center of interest recently. Several irreconcilable scenarios coexist for the description of…
We calculate the frequency-dependent mobility of the Holstein polaron in one dimension near adiabatic limit using the method based on dynamical quantum tipicality, as well as the quantum-classical method. The agreement between fully quantum…
We present a unified and nonperturbative method for calculating spectral and transport properties of Hamiltonians with simultaneous Holstein (diagonal) and Peierls (off-diagonal) electron-phonon coupling. Our approach is motivated by the…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We investigate the transport properties of the Holstein model using the numerically exact quantum typicality (QT) approach. Roughly speaking, QT exploits the fact that even a single, randomly chosen pure state can effectively represent the…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a…
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the…
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
The spectral weight functions and the optical conductivity of the Holstein model are studied on a one-dimensional six-site lattice with periodic boundary conditions for three different electron concentrations: a single electron, two…
The Holstein model, which describes purely local coupling of an itinerant excitation (electron, hole, exciton) with zero-dimensional (dispersionless) phonons, represents the paradigm for short-range excitation-phonon interactions. It is…
We solve a Schrodinger equation for inelastic quantum transport that retains full quantum coherence, in contrast to previous rate or Boltzmann equation approaches. The model Hamiltonian is the zero temperature 1d Holstein model for an…
We establish a universal theory to understand quasiparticle Hall effects and transverse charge-carrier transport in organic semiconductors. The simulations are applied to organic crystals inspired by rubrene and cover multiple transport…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
The optical conductivity of charge carriers coupled to quantum phonons is studied in the framework of the one-dimensional spinless Holstein model. For one electron, variational diagonalisation yields exact results in the thermodynamic…
The Holstein model is a benchmark model of systems with electron-phonon interaction. However, its electrical transport properties are not yet fully understood. In this work, we performed numerically exact calculations of imaginary-time…
The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…