Related papers: Recent Progress in the Concurrent Atomistic-Contin…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
Ballistic transport and resonance phenomena are elucidated in the one-dimensional $\alpha$-Fermi-Pasta-Ulam-Tsingou (FPUT) model using an approach of computing thermal response functions. The existence of periodic oscillations in spatially…
Phonon engineering technology has opened up the functional thermal management of semiconductor-based classical and quantum electronics at the micro- and nanoscales. However, challenges have remained in designing accurate thermal…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
Understanding transport phenomena in quantum spin systems has long intrigued physicists due to their potential applications in spintronic devices and spin qubits. Here, using a superconducting-qubit-based transmon device, we show that…
The displacement of a single electron enables exciting avenues for nanotechnology with vast application potential in quantum metrology, quantum communication and quantum computation. Surface acoustic waves (SAW) have proven itself as a…
Ultracold atoms confined by engineered magnetic or optical potentials are ideal systems for studying phenomena otherwise difficult to realize or probe in the solid state because their atomic interaction strength, number of species, density,…
Quantum transport in disordered systems is studied using a polaron-based master equation. The polaron approach is capable of bridging the results from the coherent band-like transport regime governed by the Redfield equation to incoherent…
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to sample the phonon excitation and electron-phonon (e-ph) interaction…
Anomalous transport processes in which the variance of the distance travelled does not necessarily increase linearly with time are modelled using the formalism of continuous time random walks. We compute particle propagators which have the…
Through a systematically developed theory, we demonstrate that the motion of instanton identified in [Y. Z. Zhang, Z. Y. Liu, T. Xie, S. M. Mahajan, and J. Liu, Physics of Plasmas 24, 122304 (2017)] is highly correlated to the intermittent…
The generation of propagating acoustic waves is essential for telecommunication applications, quantum technologies, and sensing. Up to now, the electrical generation has been at the core of most implementations, but is technologically…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
This paper presents a simple model for such processes as chaos spreading or turbulence spillover into stable regions. In this simple model the essential transport occurs via inelastic resonant interactions of waves on a lattice. The process…
Heat transport by acoustic phonons in 2D materials is fundamentally different from that in 3D crystals because the out-of-plane phonons propagate in a unique way that strongly depends on tension and bending rigidity. Since in-plane and…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
We focus on the optimization of neutral atom transport and transfer between optical tweezers, both critical steps towards the implementation of quantum processors and simulators. We consider four different types of experimentally relevant…
We report measurements of phonon dispersion in CaC$_6$ using inelastic X-ray and neutron scattering. We find good overall agreement, particularly in the 50 meV energy region, between experimental data and first-principles…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…