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 …
Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
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 …
respect to small atomic displacements or infinitesimal homogeneous electric fields within the …
Macroscopic polarization in crystalline dielectrics: the geometric phase approach
R Resta - Reviews of modern physics, 1994 - APS
The macroscopic electric polarization of a crystal is often defined as the dipole of a unit cell.
In fact, such a dipole moment is ill defined, and the above definition is incorrect. Looking …
In fact, such a dipole moment is ill defined, and the above definition is incorrect. Looking …
Generalized Kohn-Sham schemes and the band-gap problem
As an alternative to the standard Kohn-Sham procedure, other exact realizations of density-
functional theory (generalized Kohn-Sham methods) are presented. The corresponding …
functional theory (generalized Kohn-Sham methods) are presented. The corresponding …
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 …
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
Intrinsic lattice thermal conductivity of semiconductors from first principles
We present an ab initio theoretical approach to accurately describe phonon thermal
transport in semiconductors and insulators free of adjustable parameters. This technique …
transport in semiconductors and insulators free of adjustable parameters. This technique …
Coherent phonon heat conduction in superlattices
The control of heat conduction through the manipulation of phonons as coherent waves in
solids is of fundamental interest and could also be exploited in applications, but coherent …
solids is of fundamental interest and could also be exploited in applications, but coherent …
Thermal conductivity of bulk and nanowire MgSiSn alloys from first principles
The lattice thermal conductivity (κ) of the thermoelectric materials, Mg 2 Si, Mg 2 Sn, and
their alloys, are calculated for bulk and nanowires, without adjustable parameters. We find …
their alloys, are calculated for bulk and nanowires, without adjustable parameters. We find …
Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …
including the rearrangements of electrons in biochemical reactions, electron and proton …