Related papers: Data-driven compression of electron-phonon interac…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
The interaction of light and swift electrons has enabled phase-coherent manipulation and acceleration of electron wavepackets. Here we investigate this interaction in a new regime where low-energy electrons (~20-200 eV) interact with a…
Acting as a highly nonlinear response to the strong laser field, high harmonic generation (HHG) naturally contains the fingerprints of atomic and electronic properties of materials. Electronic properties of a solid such as band structure…
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-phonon interaction (EPI) is presumably detrimental for thermoelectric performance in semiconductors because it limits carrier mobility. Here we show that enhanced EPI with strong energy dependence offers an intrinsic pathway to…
High-energy large-scale particle colliders generate data at extraordinary rates. Developing real-time high-throughput data compression algorithms to reduce data volume and meet the bandwidth requirement for storage has become increasingly…
We use the renormalization group method to examine the effect of phonon mediated interaction on d-wave superconductivity, as driven by spin fluctuations in a quasi-one-dimensional electron system. The influence of a tight-binding…
We consider electron-phonon (\textit{e-ph}) energy loss rate in 3D and 2D multi-component electron systems in semiconductors. We allow general asymmetry in the \textit{e-ph} coupling constants (matrix elements), i.e., we allow that the…
We study how manifestations of strong electron-phonon interaction (EPI) depend on the carrier concentration by solving the two-dimensional Holstein model for the spin-polarized fermions using an approximation free bold-line diagrammatic…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
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…
A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald based methods, which have become one of the…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The role of reduced dimensionality and of the surface on electron-phonon (e-ph) coupling in silicon nanowires is determined from first principles. Surface termination and chemistry is found to have a relatively small influence, whereas…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making graphene a promising platform for spintronics and quantum information technologies. Here, we use first-principles density-matrix…
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…
The recovering procedure of the electron-phonon interaction (EPI) functions from the additional nonlinearities of the current-voltage curve ($I-V$ curve) of point contacts associated with an excess current is considered. The approach…
We present a quantum solution to the electron spin decoherence by a nuclear pair-correlation method for the electron-nuclear spin dynamics under a strong magnetic field and a temperature high for the nuclear spins but low for the electron.…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…