Related papers: Computational protocol to evaluate electron-phonon…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
Constrained electronic-structure theories enable the construction of effective low-energy models consisting of partially dressed particles. However, the interpretation and physical content of these theories is not straightforward. Here, we…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
We theoretically investigate spin-dependent carrier dynamics due to the electron-phonon interaction after ultrafast optical excitation in ferromagnetic metals. We calculate the electron-phonon matrix elements including the spin-orbit…
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron density and magnitude of the hopping amplitude. Our approach…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The polaron features for long-range electron-phonon interaction are investigated by extending a variational approach previously proposed for the study of systems with local coupling. The ground-state spectral weight, the average kinetic…
Understanding defect-phonon interactions in solid-state devices is crucial for improving our current knowledge of quantum platforms. In this work, we develop first-principles calculations for a defect composed of two spin-$1/2$ particles…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
We study the interaction of electrons with phonons in strongly correlated solids, having high-T_c cuprates in mind. Using sum-rules, we show that the apparent strength of this interaction strongly depends on the property studied. If the…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA+ODE scheme developed in the preceeding paper. We focus on the set of parameters relevant for photovoltaic materials, i.\,e., a…
We investigate the influence of the electron-phonon interaction on the decay dynamics of a quantum dot coupled to an optical microcavity. We show that the electron-phonon interaction has important consequences on the dynamics, especially…
We propose a new optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems combining density-matrix and Lanczos algorithms. We demonstrate the reliablity of this approach by calculating the phase…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…