Related papers: Passing Waves from Atomistic to Continuum

Negative refraction of coherent phonons is crucial for thermal management and quantum information processing, but it remains unrealized because achieving the suitable dispersion for negative refraction simultaneously with long-range…

We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies…

We present classical and quantum mechanical descriptions of lattice dynamics, from the atomic to the continuum scale, using atomic scale symmetry modes and their constraint equations. This approach is demonstrated for a one-dimensional…

The hydrodynamic phonon transport was studied several decades ago for verifying the quantum theory of lattice thermal transport. Recent prediction of significant hydrodynamic phonon transport in graphitic materials shows its practical…

The coherent lattice vibrations significantly impact physical and chemical processes in solids, such as heat transfer, displacive phase transitions, and thermal conductivity. Thus, probing lattice dynamics in real-space and real-time is…

We studied the phononic heat transfer through an atomic dielectric wire with both infinite and finite lengths by using a model Hamiltonian approach. At low temperature under ballistic transport, the thermal conductance contributed by each…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…

Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…

In a network of interacting quantum systems achieving fast coherent energy transfer is a challenging task. While quantum systems are susceptible to a wide range of environmental factors, in many physical settings their interactions with…

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…

This work investigates the impact of device length on thermal conductivity in periodic and aperiodic superlattices (SLs). While it is well known that thermal conductivity in aperiodic SLs exhibits a weaker dependence on device length…

We theoretically elucidate the boundary conditions for phonon distribution functions of long-wavelength acoustic phonons at smooth crystal interfaces. We first derive boundary conditions that fully incorporate reflection, transmission, and…

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…

We theoretically study the electrical transport properties of a single level quantum dot connected to two normal conducting leads, which is coupled to the lattice vibrations. We determine the current through the quantum dot in two different…

We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…

Guided by a stylized experiment we develop a self-consistent anharmonic phonon concept for nonlinear lattices which allows for explicit "visualization." The idea uses a small external driving force which excites the front particles in a…

We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…

We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity.…

The value measured in the amorphous structure with the same chemical composition is often considered as a lower bound for the thermal conductivity of any material: the heat carriers are strongly scattered by disorder, and their lifetimes…