Related papers: Electron Dynamics in Open Quantum Systems: The Dri…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
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…
Based on recently derived exact stochastic Liouville-von Neumann equations, several strategies for the efficient simulation of open quantum systems are developed and tested on the spin-boson model. The accuracy and efficiency of these…
Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a model system we consider a non-interacting resonant level uniformly coupled to a…
Non-equilibrium thermodynamics of the driven resonant level model is studied using numerical simulations based on the driven Liouville von-Neumann formalism. The approach is first validated against recently obtained analytical results for…
The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 10, 2927-2941 (2014)] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have…
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…
The so called Driven Liouville-von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a time-dependent current in a grand-canonical framework. This approach introduces a damping…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
The non-Markovian dynamics of open quantum systems is still a challenging task, particularly in the non-perturbative regime at low temperatures. While the Stochastic Liouville-von Neumann equation (SLN) provides a formally exact tool to…
The dynamics of a quantum system coupled to a classical environment and subject to constraints that drive it out of equilibrium is described. The evolution of the system is governed by the quantum-classical Liouville equation. Rather than…
We apply the Liouville-von Neumann (LvN) approach to open systems to describe the nonequilibrium quantum evolution. The Liouville-von Neumann approach is a unified method that can be applied to both time-independent (closed) and…
We show that Liouville-von Neumann approach to quantum mechanical systems, which demands the existence of invariant operators, reproduces the time-dependent variational Gaussian approximation. We find the effective action of the…
Periodically driven dynamics of open quantum systems is very interesting because typically non-equilibrium steady state is reached, which is characterized by a non-vanishing current. In this work, we study time discrete and periodically…
We formulate the thermofield dynamics for time-dependent systems by combining the Liouville-von Neumann equation, its invariant operators, and the basic notions of thermofield dynamics. The new formulation is applied to time-dependent…
Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
We use the so-called Liouville-von Neumann (LvN) approach to study the nonequilibrium quantum dynamics of time-dependent second order phase transitions. The LvN approach is a canonical method that unifies the functional Schr\"{o}dinger…
We point out that the quantum dynamical map of an open quantum system can be generated by an effective Liouville operator. The effective Liouville shows the dynamical breaking of time reversibility. This breaking of reversibility is…
The Brownian dynamics of the density operator for a quantum system interacting with a classical heat bath is described using a stochastic, non-linear Liouville equation obtained from a variational principle. The environment's degrees of…