The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Tuning the CO2 Hydrogenation Selectivity of Rhodium Single‐Atom Catalysts on Zirconium Dioxide with Alkali Ions
Tuning the coordination environments of metal single atoms (M1) in single‐atom catalysts
has shown large impacts on catalytic activity and stability but often barely on selectivity in …
has shown large impacts on catalytic activity and stability but often barely on selectivity in …
[图书][B] Berry phases in electronic structure theory: electric polarization, orbital magnetization and topological insulators
D Vanderbilt - 2018 - books.google.com
Over the past twenty-five years, mathematical concepts associated with geometric phases
have come to occupy a central place in our modern understanding of the physics of …
have come to occupy a central place in our modern understanding of the physics of …
Ferroelectric crystals with giant electro-optic property enabling ultracompact Q-switches
Relaxor-lead titanate (PbTiO3) crystals, which exhibit extremely high piezoelectricity, are
believed to possess high electro-optic (EO) coefficients. However, the optical transparency …
believed to possess high electro-optic (EO) coefficients. However, the optical transparency …
Electron–phonon physics from first principles using the EPW code
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 …
and related materials properties. The code combines density functional perturbation theory …
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 …
ABINIT: Overview and focus on selected capabilities
ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …
under an open-source license about 20 years ago. It implements density functional theory …
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
Abstract The EPW (Electron-Phonon coupling using Wannier functions) software is a
Fortran90 code that uses density-functional perturbation theory and maximally localized …
Fortran90 code that uses density-functional perturbation theory and maximally localized …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …