Related papers: A State Representation Approach for Atomistic Time…
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
A key ingredient of hydrodynamical modeling of relativistic heavy ion collisions is thermal initial conditions, an input that is the consequence of a pre-thermal dynamics which is not completely understood yet. In the paper we employ a…
A simplified transient energy-transport system for semiconductors subject to mixed Dirichlet-Neumann boundary conditions is analyzed. The model is formally derived from the non-isothermal hydrodynamic equations in a particular vanishing…
Low-temperature plasmas often present non-equilibrium ion distribution functions due to the collisions with the background gas and the presence of strong electric fields. This non-equilibrium is beyond classical fluid models, often…
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…
Analyzing routes of transport for open quantum systems with non-equilibrium initial conditions is extremely challenging. The state-to-state approach [A. Bose, and P.L. Walters, J. Chem. Theory Comput. 2023, 19, 15, 4828-4836] has proven to…
We discuss two methods of an exact stochastic representation of the non-Markovian quantum dynamics of open systems. The first method employs a pair of stochastic product vectors in the total system's state space, while the second method…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
We consider nonequilibrium transport in a simple chain of identical mechanical cells in which particles move around. In each cell, there is a rotating disc, with which these particles interact, and this is the only interaction in the model.…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
In this work, we consider a probability representation of quantum dynamics for finite-dimensional quantum systems with the use of pseudostochastic maps acting on true probability distributions. These probability distributions are obtained…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…
We present a new paradigm for the dynamical simulation of interacting many-boson open quantum systems. The method relies on a variational ansatz for the $n$-boson density matrix, in terms of a superposition of photon-added coherent states.…