Related papers: A State Representation Approach for Atomistic Time…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
We develop a manifest non-Hermitian approach of spectral and transport properties of two- dimensional mesoscopic systems in strong magnetic field. The finite system to which several ter- minals are attached constitutes an open system that…
The accurate simulation of real--time quantum transport is notoriously difficult, requiring a consistent scheme to treat incoming and outgoing fluxes at the boundary of an open system. We demonstrate a method to converge non--equilibrium…
We extend the recently developed causal superfermion approach to the real-time transport theory to time-dependent decay problems.Its usefulness is illustrated for the Anderson model of a quantum dot with tunneling rates depending on spin…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Transport equations for autonomous driven Fermionic quantum systems are derived with the help of statistical assumptions and of the Markov approximation. The statistical assumptions hold if the system consists of subsystems within which…
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi…
The quantum dynamics of interacting many-body systems has become a unique venue for the realization of novel states of matter. Here we unveil a new class of nonequilibrium states that are eigenstates of an emergent local Hamiltonian. The…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
We introduce a numerical tensor-network method to compute the statistics of the charge transferred across an interface partitioning an interacting one-dimensional many-body lattice system with $U(1)$ symmetry. Our approach is based on a…
We discuss the use of super-fermion formalism to represent and solve quantum kinetic equations for the electron transport problem. Starting with the Lindblad master equation for the molecule connected to two metal electrodes, we convert the…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We present an implementation of a new method for explicit simulations of time-dependent electric currents through nanojunctions. The method is based on unitary propagation of stroboscopic wave packet states and is designed to treat open…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We investigate the second-order von Neumann approach from a diagrammatic point-of-view and demonstrate its equivalence with the resonant tunneling approximation. Investigation of higher-order diagrams shows that the method correctly…
We report the results of a numerical study of nonequilibrium steady states for a class of Hamiltonian models. In these models of coupled matter-energy transport, particles exchange energy through collisions with pinned-down rotating disks.…
We aim at quantitatively determining transport parameters like conductivity, mean free path, etc., for simple models of spatially completely disordered quantum systems, comparable to the systems which are sometimes referred to as Lifshitz…
We present a model which describes coherent and incoherent processes in continuous-variable atom-light interfaces. We assume Gaussian states for light and atoms and formulate the system dynamics in terms of first and second moments of the…
Density matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too slow to explore the large parameter spaces…