Related papers: EPW: A program for calculating the electron-phonon…
Quantum Entanglement plays an ubiquitous role in theoretical physics, from the characterization of novel phases of matter to understanding the efficacy of numerical algorithms. As such, there have been extensive studies on the entanglement…
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…
Exciton-phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for low-dimensional systems. Here, an accurate algorithm for…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
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,…
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the…
We investigate the interplay of phonons and correlations in superconducting pairing by introducing a model Hamiltonian with on-site repulsion and couplings to several vibration branches having the Cu-O plane of the cuprates as a paradigm.…
We generalize the Wannier interpolation of the electron-phonon matrix elements to the case of polar-optical coupling in polar semiconductors. We verify our methodological developments against experiments, by calculating the widths of the…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
The coupling between electrons and phonons plays important roles in physics, chemistry and biology. However, the accurate calculation of the electron-phonon coupling constants is computationally expensive as it involves solving the…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…
The critical temperature of high-$T_c$ superconductors is determined, at least in part, by the electron-phonon coupling. We include the effect of an exchange interaction between the electrons and calculate the renormalization of the bare…
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…
On flat bands of the magic-angle twisted bilayer graphene, exotic correlation physics unfolds. Phonons, through mediating an effective electron-electron interaction, can play a crucial role in selecting various electronic phases. In this…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…
We consider electroweak (EW) virtual corrections to $2\to 2$ fermion scattering processes mediated by a vector boson $V$ ($V=W^\pm,Z$) in the pole approximation. As is well known, the computation can be organised into factorisable and…
The generation of input files for density functional theory (DFT) programs must often be manually done by researchers. If one wishes to produce a maximally localized wannier functions (MLWFs) the calculation consists of several separate…