Related papers: Deriving the Redfield equation for electronically …
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
The Markovian dynamics of open quantum systems is typically described through Lindblad equations, which are derived from the Redfield equation via the full secular approximation. The latter neglects the rotating terms in the master equation…
Charge transfer through nanoscale junctions connecting metallic leads with quantum dots or single molecules is often described within an open system formulation in terms of Redfield theory. Under non-equilibrium conditions, the usually…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
By exploiting the peculiarities of a recently introduced formalism for describing open quantum systems (the Parametric Representation with Environmental Coherent States) we derive an equation of motion for the reduced density operator of an…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us…
A Redfield-like Liouville equation for an open system that couples to one or more leads and exchanges particles with them is derived. The equation is presented for a general case. A case study of time-dependent transport through a single…
We present an effective operator formalism for open quantum systems. Employing perturbation theory and adiabatic elimination of excited states for a weakly driven system, we derive an effective master equation which reduces the evolution to…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
A quantum system that interacts with an environment generally undergoes nonunitary evolution described by a non-Markovian or Markovian master equation. In this paper, we construct the non-Markovian Redfield master equation for a quantum…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We present the Reduced Operator Approximation: a simple, physically transparent and computationally efficient method of modelling open quantum systems. It employs the Heisenberg picture of the quantum dynamics, which allows us to focus on…
The aim of this work is to introduce the entanglement entropy of real and virtual excitations of fermion and photon fields. By rewriting the generating functional of quantum electrodynamics theory as an inner product between quantum…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…