Related papers: Advancing Simulations of Coupled Electron and Phon…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
Recent experiments on metallic nanohybrids have revealed unusually strong electron-phonon effects emerging from nanoscale interfaces, despite the weak coupling character of the constituent bulk materials. Motivated by these observations, we…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…
The simulation of geometrically resolved rigid particles in a fluid relies on coupling algorithms to transfer momentum both ways between the particles and the fluid. In this article, the fluid flow is modeled with a parallel Lattice…
The coherent lattice vibrations significantly impact physical and chemical processes in solids, such as heat transfer, displacive phase transitions, and thermal conductivity. Thus, probing lattice dynamics in real-space and real-time is…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Study of far-from-equilibrium thermalization dynamics in quantum materials, including the dynamics of different types of quasiparticles, is becoming increasingly crucial. However, the inherent complexity of either the full quantum…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
The lattice Boltzmann equation (LBE), rooted in kinetic theory, provides a powerful framework for capturing complex flow behaviour by describing the evolution of single-particle distribution functions (PDFs). Despite its success, solving…
Solutions to the phonon Boltzmann transport equation under the relaxation-time approximation (RTA) are fundamentally limited in that they do not account for the off-diagonal elements of the scattering matrix, which encode intermode energy…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Phonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering different phonon bands) phonon BTE is…
We consider the Hubbard-Holstein model in the adiabatic limit to investigate the effects of electron-electron interactions on the electron-phonon coupling. To this aim we compute at any momentum and filling the static charge susceptibility…
Heterogeneous computing environments combining CPU and GPU resources provide a great boost to large-scale scientific computing applications. Code generation utilities that partition the work into CPU and GPU tasks while considering data…