Related papers: First-principles theory of nonlinear long-range el…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…
Anisotropic electron-phonon interaction is shown to lead to the anisotropic polaron effect. The resulting anisotropy of the polaron band is an exponential function of the electron-phonon coupling and might be as big as $10^3$. This also…
By applying variational method, the strong electron-surface optical(SO) phonon interaction and the weak electron-longitudinal optical (LO) phonon interaction are studied systematically in present paper. The formula of induced energy…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
Phonon exchange with nuclei in the course of fusion reactions that occur in a solid has not been analyzed previously. This problem has become of interest in connection with claims of observations of anomalies in metal deuterides. If the…
We develop a microscopic large-$N$ theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory, which reduces to the well-known random…
Electron-electron thermalization and electron-phonon relaxation processes in laser-excited solids are often assumed to occur on different timescales. This is true for the majority of the conduction band electrons in a metal. However,…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
The coupling of Fe magnetic moments in LaFeAsO$_{1-x}$F$_{x}$ with the As $A_{1g}$ phonon is calculated. We present first principles calculations of the atomic and electronic structure of LaFeAsO as a function of electron doping. We perform…
Using the momentum average approximation we study the importance of adding higher-than-linear terms in the electron-phonon coupling on the properties of single polarons described by a generalized Holstein model. For medium and strong linear…
It is common practice to try to understand electron interactions in metals by defining a hierarchy of energy scales. Very often, the Fermi energy is considered the largest, so much so that frequently bandwidths are approximated as infinite.…
Polaron spectral functions are computed for highly doped graphene-on-substrate and other atomically thin graphitic systems using the diagrammatic Monte Carlo technique. The specific aim is to investigate the effects of interaction on…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
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…
We find for the first time the ground state energy and the optical absorption spectra for N electrons (holes) interacting with each other and with the longitudinal optical (LO) phonons at an arbitrary electron-phonon coupling strength…