Related papers: Quantum bath augmented stochastic nonequilibrium a…
We study the dynamical correlation functions and heat conduction for the simplest model of quasi one-dimensional (1d) dielectric crystal i.e. a chain of classical particles coupled by quadratic and cubic intersite potential. Even in the…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Using nonequilibrium and equilibrium molecular dynamics simulations, we investigate heat conduction in a momentum-conserving mesoscopic fluid modeled by multiparticle collision dynamics. Across quasi-two-dimensional (q-2D) to…
We establish that the exact quantum dynamics of a Brownian particle in the Caldeira-Leggett model can be mapped, at any temperature, onto a classical, non-Markovian stochastic process in phase space. Starting from a correlated thermal…
The dynamical behavior of quantum coherence of a displaced squeezed thermal state in contact with an external bath is discussed in the present work. We use a Fano-Anderson type of Hamiltonian to model the environment and solve the quantum…
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
We use a Generalised Langevin Equation (GLE) scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H.…
In this work we propose to simulate many-body thermodynamics of infinite-size quantum lattice models in one, two, and three dimensions, in terms of few-body models of only O(10) sites, which we coin as quantum entanglement simulators…
Nonequilibrium heat transport and quantum thermodynamics in light-matter interacting systems have received increasing attention. Quantum thermal devices, e.g., heat valve and head diode, have been realized. Recently, it has been discovered…
The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronics devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open…
Energy transport is a fundamental physical process that plays a prominent role in the function and performance of myriad systems and technologies. Recent experimental measurements have shown that subjecting a macroscale system to a…
In this thesis, we explore various aspects of equilibrium and nonequilibrium thermodynamics for ultracold atomic gases, with a focus on the experimentally realisable one-dimensional (1D) Bose gas. This is a paradigmatic example of an…
We study the heat statistics of a quantum Brownian motion described by the Caldeira-Leggett model. By using the path integral approach, we introduce a novel concept of the quantum heat functional along every pair of Feynman paths. This…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
We provide a theoretical model for the non-equilibrium steady state heat flow through a quantum heat valve. The model is based on a master equation approach, where the partial secular approximation has been carefully performed in order to…
The real time evolution of two pieces of quantum insulators, initially at different temperatures, is studied when they are glued together. Specifically, each subsystem is taken as a Bose-Hubbard model in a Mott insulator state. The process…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…