Related papers: Dynamic mode decomposition of nonequilibrium elect…
A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Non-diffusive, fluid-like transport of charge and heat has been observed in several materials, raising the question of whether they can emerge simultaneously and how they are related to bi-component electron-phonon fluids. Here we introduce…
Harmonic instability occurs frequently in the power electronic converter system. This paper leverages multi-resolution dynamic mode decomposition (MR-DMD) as a data-driven diagnostic tool for the system stability of power electronic…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
A discrete Boltzmann model (DBM) for plasma kinetics is proposed. The constructing of DBM mainly considers two aspects. The first is to build a physical model with sufficient physical functions before simulation. The second is to present…
We study the electron and phonon thermalization in simple metals excited by a laser pulse. The thermalization is investigated numerically by solving the Boltzmann transport equation taking into account all the relevant scattering mechanism:…
Dynamic structure factor (DSF) is important for understanding excitations in many-body physics; it reveals information about the spectral and spatial correlations of fluctuations in quantum systems. Collective phenomena like quantum phase…
Using the Boltzmann transport equation (BTE), we study the evolution of nonequilibrium carrier distributions in simple ($sp$) metals, assumed to have been instantaneously excited by an ultrafast laser pulse with photon energy $h \nu$. The…
Structural damage detection using non-contact sensing remains a challenging problem in structural health monitoring. This study presents a data-driven framework based on Dynamic Mode Decomposition (DMD) for extracting structural dynamics…
Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…
The non-equilibrium dynamics of electrons is of a great experimental and theoretical value providing important microscopic parameters of the Coulomb and electron-phonon interactions in metals and other cold plasmas. Because of the…
We analyze ultrafast electron dynamics in the time domain upon optical excitation of propagating surface plasmon-polaritons (SPs) in metal-dielectric heterostructures. Developing a kinetic model where both local and non-local electron…