Related papers: Machine Learning for Electron-phonon Interactions …
We present a first-principles study of the electron-phonon (e-ph) interactions and their contributions to the linewidths for the optical phonon modes at $\Gamma$ and K in one to three-layer graphene. It is found that due to the interlayer…
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
This work concerns receiver design for light emitting diode (LED) communications where the LED nonlinearity can severely degrade the performance of communications. We propose extreme learning machine (ELM) based non-iterative receivers and…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
Foundation MLIPs demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant MLIPs achieve state-of-the-art accuracy…
It is common practice to try to understand electron interactions in metals by defining a hierarchy of energy scales. Very often, the Fermi energy is considered the largest, so much so that frequently bandwidths are approximated as infinite.…
This work concerns receiver design for light-emitting diode (LED) multiple input multiple output (MIMO) communications where the LED nonlinearity can severely degrade the performance of communications. In this paper, we propose an extreme…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
We present a Monte Carlo study of the finite temperature properties of an extended Hubbard-Peierls model describing one dimensional $\pi$-conjugated polymers. The model incorporates electron-phonon and hyperfine interaction and it is solved…
Coherent acoustic phonon generation and detection assisted by optical resonances are at the core of efficient optophononic transduction processes. However, when dealing with a single optical resonance, the optimum generation and detection…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…
We study the effects of time-independent nonequilibrium drive on an open 2D electron gas system coupled to 2D longitudinal acoustic phonons using the Keldysh path integral method. The layer electron-phonon system is defined at the…
Exploiting the information provided by electron energy-loss spectroscopy (EELS) requires reliable access to the low-loss region where the zero-loss peak (ZLP) often overwhelms the contributions associated to inelastic scatterings off the…
The electron-phonon interaction (EPI) in transition metal diborides TB_2 (T=Zr, Nb, Ta) is investigated by point-contact (PC) spectroscopy. The PC EPI functions were recovered and the EPI parameters lambda<0.1 were estimated for all three…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
A semi-implicit Lax-Wendroff scheme is developed for electron-phonon coupling process in metals based on the two-temperature kinetic equations. The core of this method is to integrate the evolution information of physical equations into the…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
With the development of multi-layer elastic systems in the field of engineering mechanics, the corresponding variational inequality theory and algorithm design have received more attention and research. In this study, a class of equivalent…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…