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 …
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
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 …
electric currents in the presence of electric fields or carrier concentration gradients. These …
The transient localization scenario for charge transport in crystalline organic materials
Charge transport in crystalline organic semiconductors is intrinsically limited by the
presence of large thermal molecular motions, which are a direct consequence of the weak …
presence of large thermal molecular motions, which are a direct consequence of the weak …
The Bethe–Salpeter equation formalism: From physics to chemistry
The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …
and accurate tool in the ensemble of computational methods available to chemists in order …
The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Going beyond the vertical approximation with time‐dependent density functional theory
F Santoro, D Jacquemin - Wiley Interdisciplinary Reviews …, 2016 - Wiley Online Library
Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach
I Duchemin, X Blase - Journal of Chemical Theory and …, 2021 - ACS Publications
We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …
electron calculations with standard Gaussian basis sets without exploiting any localization or …
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
JH Lloyd-Williams, B Monserrat - Physical Review B, 2015 - APS
We study the direct calculation of total energy derivatives for lattice dynamics and electron-
phonon coupling calculations using supercell matrices with nonzero off-diagonal elements …
phonon coupling calculations using supercell matrices with nonzero off-diagonal elements …
Many-body effects on the zero-point renormalization of the band structure
We compute the zero-point renormalization (ZPR) of the optical band gap of diamond from
many-body perturbation theory using the perturbative G 0 W 0 approximation as well as …
many-body perturbation theory using the perturbative G 0 W 0 approximation as well as …
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
The renormalization of the band structure at zero temperature due to electron-phonon
coupling is explored in diamond, BN, LiF, and MgO crystals. We implement a dynamical …
coupling is explored in diamond, BN, LiF, and MgO crystals. We implement a dynamical …