Related papers: Environment dependent vibrational heat transport i…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
We calculate numerically the normal modes of vibrations in 3D jammed packings of soft spheres as a function of the packing fraction and obtain the energy diffusivity, a spectral measure of transport that controls sound propagation and…
In this work, we consider an open single level molecular junction with electrons coupled to a single frequency phonon mode, in which the phonons are also coupled to another heat bath. By applying a temperature gradient between the…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
The high energy transfer efficiency of photosynthetic complexes has been a topic of research across many disciplines. Several attempts have been made in order to explain this energy transfer enhancement in terms of quantum mechanical…
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…
Following the nonequilibrium Green's function formalism we study the thermal transport in a composite chain subject to a time-dependent perturbation. The system is formed by two finite linear asymmetric harmonic chains subject to an on-site…
Transport phenomena are ubiquitous throughout the science, engineering and technology disciplines as it concerns energy, mass, charge and information exchange between systems. In particular, energy transport in the nanoscale regime has…
This paper reviews the formulation of the Feynman-Vernon model of linear dissipative systems for a standard Brownian particle moving in an external potential $V(x,t)$ and introduces the formulation of a generalized oscillator model of a…
Recent experiments at the nanoscales confirm that thermal rectifiers, the thermal equivalent of electrical diodes, can operate in the quantum regime. We present a thorough investigation of the effect of different particle exchange…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
Boltzmann transport theory, the standard framework for predicting thermal conductivity, assumes that every vibrational mode eventually scatters, acquiring a finite lifetime that yields a convergent, length-independent thermal conductivity:…
The influence of the environment in the thermal equilibrium properties of a bipartite continuous variable quantum system is studied. The problem is treated within a system-plus-reservoir approach. The considered model reproduces the…
In this work we theoretically study properties of electric current driven by a temperature gradient through a quantum dot/molecule coupled to the source and drain charge reservoirs. We analyze the effect of Coulomb interactions between…
We propose a new method for computing the temperature dependence of the heat capacity in complex molecular systems. The proposed scheme is based on the use of the Langevin equation with low frequency color noise. We obtain the temperature…