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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…
The paper deals with the ground and the first excited state of the polaron in the one dimensional Holstein model. Various variational methods are used to investigate both the weak coupling and strong coupling case, as well as the crossover…
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson (FMO) complex. This includes a seven and an eight-site model with 518 and 592 harmonic…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
We investigate electron-phonon coupling in many-electron systems using dynamical mean-field theory in combination with the numerical renormalization group. This non-perturbative method reveals significant precursor effects to the gap…
We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…
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…
Orbital-lattice coupled excitation dynamics in orbitally degenerate correlated systems are examined. We present a theoretical framework, where both local vibronic excitations and superexchange-type inter-site interactions are dealt with on…
We performed an extensive numerical analysis of the Holstein model. Combining variational Lanczos diagonalisation, density matrix renormalisation group, kernel polynomial expansion, and cluster perturbation theory techniques we solved for…
Realizing and characterizing interacting topological phases in synthetic quantum systems is a formidable challenge. Here, we propose a Floquet protocol to realize the antiferromagnetic Heisenberg model with power-law decaying interactions.…
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…
The quantum master equation applied to electronic transport through nanoscopic devices provides information not only on the stationary state but also on the dynamics. The dynamics is characterized by the eigenvalues of the transition-rate…
We study the real-time dynamics of a highly excited charge carrier coupled to quantum phonons via a Holstein-type electron-phonon coupling. This is a prototypical example for the non-equilibrium dynamics in an interacting many-body system…
Quantum simulations can provide new insights into the physics of strongly correlated electronic systems. A well studied system, but still open in many regards, is the Hubbard-Holstein Hamiltonian, where electronic repulsion is in…
We study the combined effects of electron-phonon coupling and dot-lead repulsion in the transport properties of the Anderson-Holstein model. We employ a recently proposed nonperturbative method to calculate the transient response of the…
Resonant inelastic X-ray scattering (RIXS) is increasingly used to quantify vibronic interactions in materials. In the case of periodic systems, this is most often done through fitting experimental results to a parameterized, but exact…
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…
The single-electron energy and static charge-lattice deformation correlations have been calculated for the first excited state of a two-site Holstein model within perturbative expansions using different standard phonon bases obtained…
This article explores the excitation of different vibrational states in a spatially extended dynamical system through theory and experiment. As a prototypical example, we consider a one-dimensional packing of spherical particles (a…