Related papers: Dynamic mode decomposition of nonequilibrium elect…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
The interaction of multiple fluids through a heterogeneous pore space leads to complex pore-scale flow dynamics, such as intermittent pathway flow. The non-local nature of these dynamics, and the size of the 4D datasets acquired to capture…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
The dynamical mean field theory (DMFT), which is successful in the study of strongly correlated fermions, was recently extended to boson systems [Phys. Rev. B {\textbf 77}, 235106 (2008)]. In this paper, we employ the bosonic DMFT to study…
This paper addresses the first principles description of coherent phonons in systems subjected to optical excitations and/or doping. We reformulate the first-principles Ehrenfest equation (fpEE) [Phys. Rev. X {\bf 13}, 031026 (2023)] in…
Dynamic Mode Decomposition (DMD) is a data-driven and model-free decomposition technique. It is suitable for revealing spatio-temporal features of both numerically and experimentally acquired data. Conceptually, DMD performs a…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
We propose a Fokker-Planck equation (FPE) theory to describe stochastic fluctuation and relaxation processes of lattice vibration at a wide range of conditions, including those beyond the phonon gas (PG) limit. Using the time-dependent,…
We present a Density Functional Theory (DFT) based first-principles study on iron chalcogenides superconductor FeSe, systematically investigating pressure and doping induced modifications to its electronic, magnetic, and lattice dynamical…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…
Time- and angle-resolved photoemission spectroscopy (TR-ARPES) accesses the electronic structure of solids under optical excitation, and is a powerful technique for studying the coupling between electrons and collective modes. One approach…
A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor)…
We analyze theoretically the demagnetization dynamics in a ferromagnetic model system due to the interplay of spin-orbit coupling and electron-electron Coulomb scattering. We compute the $k$-resolved electronic reduced spin-density matrix…
A multiple-relaxation-time discrete Boltzmann model (DBM) is proposed for multicomponent mixtures, where compressible, hydrodynamic, and thermodynamic nonequilibrium effects are taken into account. It allows the specific heat ratio and the…
We present a lattice-Boltzmann method that can simulate the coupled hydrodynamics and electrostatics equations of motion of a two-phase fluid as a means to model electrowetting phenomena. Our method has the advantage of modelling the…
Determining the underlying equations of motion and parameter values for vibrating structures is of great concern in science and engineering. This work introduces a new data-driven approach called the energy-based dual-phase dynamics…