Related papers: Advancing Simulations of Coupled Electron and Phon…
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…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
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…
We present a dynamical mean-field study of the nonperturbative electronic mechanisms, which may lead to significant enhancements of the electron-phonon coupling in correlated electron systems. Analyzing the effects of electronic…
Exotic nondiffusive heat transfer regimes such as the second sound, where heat propagates as a damped wave at speeds comparable to those of mechanical disturbances, often occur at cryogenic temperatures (T) and nanosecond timescales in…
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…
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 study the real-time dynamics of a highly excited charge carrier coupled to quantum phonons via a Holstein-type electron-phonon coupling. This is a prototypical example for the non-equilibrium dynamics in an interacting many-body system…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
Multiresolution provides a fundamental tool based on the wavelet theory to build adaptive numerical schemes for Partial Differential Equations and time-adaptive meshes, allowing for error control. We have introduced this strategy before to…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
Calculations combining first-principles electron-phonon ($e$-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in materials with weak Coulomb screening, electrons and holes form…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
For over a century, x-ray scattering has been the most powerful tool for determining the equilibrium structure of crystalline materials. Deviations from perfect periodicity, for example due to thermal motion of the atoms, reduces the…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…