Related papers: Advancing Simulations of Coupled Electron and Phon…
Photoexcited states are relaxed by transferring energy to the environments. In order to study which coupling allows fast energy transfer to lattice vibrations in correlated electron systems, we calculate the time evolutions of the kinetic…
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…
We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk…
We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer…
Unveiling and controlling the coherent evolution of low energy states is a key to attain light driven new functionalities of materials. Here we investigate the coherent evolution of non-equilibrium photon-phonon Raman interactions in the…
A novel coupled level-set lattice Boltzmann method on adaptive Cartesian grids for simulating liquid-gas multiphase flows is presented. The approach addresses the inherent challenges of accurately modeling multiphase systems characterized…
In the last two decades, non-equilibrium spectroscopies have evolved from avant-garde studies to crucial tools for expanding our understanding of the physics of strongly correlated materials. The possibility of obtaining simultaneously…
We investigate an exact nonequilibrium solution of a two-site electron-phonon model, where an infrared-active phonon that is nonlinearly coupled to the electrons is driven by a laser field. The time-resolved electronic spectrum shows…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
An effective paradigm for simulating the dynamics of robots that locomote and manipulate is multi-rigid body simulation with rigid contact. This paradigm provides reasonable tradeoffs between accuracy, running time, and simplicity of…
Current implementations of fluctuating lattice Boltzmann equations (FLBE) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
We study, at zero temperature, the dynamics of a single electron in a Holstein model augmented by site-diagonal, binary-alloy type disorder. The average over the phonon vacuum and the alloy configurations is performed within a generalized…
Convergence acceleration of flow simulations to their steady states at lower Mach numbers can be achieved via preconditioning the lattice Boltzmann (LB) schemes that alleviate the associated numerical stiffness, which have so far been…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
Electron-phonon coupling directly determines the stability of cooperative order in solids, including superconductivity, charge and spin density waves. Therefore, the ability to enhance or reduce electron-phonon coupling by optical driving…