Related papers: A State Representation Approach for Atomistic Time…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Efficiency of quantum transport through aggregates with multiple end-points or traps proves to be an emergent and a highly non-equilibrium phenomenon. We present a numerically exact approach for computing the emergent time scale and amount…
Quantum state transport is an important way to study the energy or information flow. By combining the unconventional Rydberg pumping mechanism and the diagonal form of van der Waals interactions, we construct a theoretical model via…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
In this contribution, we introduce a general class of car-following models with an input-state-output port-Hamiltonian structure. We derive stability conditions and long-term behavior of the finite system with periodic boundaries and…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
We derive equations for the strongly coupled system of light and dense atomic ensembles. The formalism includes an arbitrary internal level structure for the atoms and is not restricted to weak excitation of atoms by light. In the low light…
Based oh the properties of Lie algebras, in this work we develop a general framework to linearize the von-Neumann equation rendering it in a suitable form for quantum simulations. We show that one of these linearizations of the von-Neumann…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
In this paper, we develop a nonequilibrium theory for transient electron transport dynamics in nanostructures based on the Feynman-Vernon influence functional approach. We extend our previous work on the exact master equation describing the…
We present a novel method to simulate the Lindblad equation, drawing on the relationship between Lindblad dynamics, stochastic differential equations, and Hamiltonian simulations. We derive a sequence of unitary dynamics in an enlarged…
Non-unitary quantum mechanics has been used in the past to study irreversibility, dissipation and decay in a variety of physical systems. In this letter, we propose a general scheme to deal with systems governed by non-Hermitian…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
We study a steady state non-equilibrium transport between two interacting helical edge states of a two dimensional topological insulator, described by helical Luttinger liquids, through a quantum dot. For non-interacting dot the current is…
We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An…
We consider electronic transport through a single-molecule junction where the molecule has a degenerate spectrum. Unlike previous transport models, and theories a rate-equations description is no longer possible, and the quantum coherences…
Characterization and control of matter by optical means is at the forefront of research both due to fundamental insights and technological promise. Theoretical modeling of periodically driven systems is a prerequisite to understanding and…