Related papers: Dynamic mode decomposition of nonequilibrium elect…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
Ultrafast electron-phonon relaxation dynamics in graphene hides many distinct phenomena, such as hot phonon generation, dynamical Kohn anomalies, and phonon decoupling, yet still remains largely unexplored. Here, we unravel intricate…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
The non-equilibrium dynamics of matter excited by light may produce electronic phases that do not exist in equilibrium, such as laser-induced high-transition-temperature superconductivity. Here we simulate the dynamics of a metal driven at…
The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electron sub-system and the phonon sub-system but also within the electron sub-system. An…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
Simulating the dynamics of a nonequilibrium quantum many-body system by computing the two-time Green's function associated with such a system is computationally challenging. However, we are often interested in the time diagonal of such a…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
The DMD (Dynamic Mode Decomposition) method has attracted widespread attention as a representative modal-decomposition method and can build a predictive model. However, the DMD may give predicted results that deviate from physical reality…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
We theoretically investigate spin-dependent carrier dynamics due to the electron-phonon interaction after ultrafast optical excitation in ferromagnetic metals. We calculate the electron-phonon matrix elements including the spin-orbit…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Ultrafast optical excitation of metals induces a non-equilibrium energy distribution in the electronic system, with a characteristic step-structure determined by Pauli blocking. On a femtosecond timescale, electron-electron scattering…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
Supersonic flow simulations face challenges in trans-scale modeling, numerical stability, and complex field analysis due to inherent nonlinear, nonequilibrium, and multiscale characteristics. The discrete Boltzmann method (DBM) provides a…
We investigate the potential of a quantum Boltzmann equation without momentum conservation for description of strongly correlated electron systems out of equilibrium. In a spirit similar to dynamical mean field theory (DMFT), the momentum…
Thermodynamic nonequilibrium effects play a central role in momentum and energy transport in compressible flows. In conventional BGK kinetic models, the relaxation time $\tau$ is taken as a constant, which neglects the dependence of the…
Dynamic mode decomposition (DMD) is a data-driven method of extracting spatial-temporal coherent modes from complex systems and providing an equation-free architecture to model and predict systems. However, in practical applications, the…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…