Electron-phonon interactions from first principles

F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

S Poncé, W Li, S Reichardt… - Reports on Progress in …, 2020 - iopscience.iop.org
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

Electron–phonon physics from first principles using the EPW code

H Lee, S Poncé, K Bushick, S Ha**azar… - npj Computational …, 2023 - nature.com
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions

S Poncé, ER Margine, C Verdi, F Giustino - Computer Physics …, 2016 - Elsevier
Abstract The EPW (Electron-Phonon coupling using Wannier functions) software is a
Fortran90 code that uses density-functional perturbation theory and maximally localized …

Phonons and related crystal properties from density-functional perturbation theory

S Baroni, S De Gironcoli, A Dal Corso… - Reviews of modern Physics, 2001 - APS
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

X Gonze, C Lee - Physical Review B, 1997 - APS
Starting from the knowledge of first-order changes of wave functions and density with
respect to small atomic displacements or infinitesimal homogeneous electric fields within the …

Electronic structure calculations with dynamical mean-field theory

G Kotliar, SY Savrasov, K Haule, VS Oudovenko… - Reviews of Modern …, 2006 - APS
A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …

First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm

X Gonze - Physical Review B, 1997 - APS
The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …

Adiabatic density-functional perturbation theory

X Gonze - Physical Review A, 1995 - APS
The treatment of adiabatic perturbations within density-functional theory is examined, at
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …

Electron-phonon interactions and related physical properties of metals from linear-response theory

SY Savrasov, DY Savrasov - Physical Review B, 1996 - APS
Spectral distribution functions of electron-phonon interaction α 2 F (ω) obtained by ab initio
linear-response calculations are used to describe various superconducting and transport …