Related papers: Evaluating First-Principles Electron-Phonon Coupli…
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
Despite their fundamental role in determining material properties, detailed momentum-dependent information on the strength of electron-phonon and phonon-phonon coupling (EPC and PPC, respectively) across the entire Brillouin zone (BZ) has…
The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This study presents a GPU-accelerated implementation of the EPWI method for computing…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…
A recently proposed method of continuous unitary transformations is used to eliminate the interaction between electrons and phonons. The differential equations for the couplings represent an infinitesimal formulation of a sequence of…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
The electron structure function method is applied to calculate model-independent radiative corrections to an asymmetry of electron-proton scattering. The representations for both spin-independent and spin-dependent parts of the…
Understanding of electron-phonon coupling (EPC) in two dimensional (2D) materials manifesting as phonon renormalization is essential to their possible applications in nanoelectronics. Here we report in-situ Raman measurements of…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron-hole interaction, which is commonly treated as…
Non-diffusive, fluid-like transport of charge and heat has been observed in several materials, raising the question of whether they can emerge simultaneously and how they are related to bi-component electron-phonon fluids. Here we introduce…