English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

EPW is an open-source software for $\textit{ab initio}$ calculations ofelectron-phonon interactions and related materials properties. The codecombines density functional perturbation theory and maximally-localized Wannierfunctions to efficiently compute electron-phonon coupling matrix elements onultra-fine Brillouin zone grids. This data is employed for predictivecalculations of temperature-dependent properties and phonon-assisted quantumprocesses in bulk solids and low-dimensional materials. Here, we report onsignificant new developments in the code that occurred during the period2016-2022, namely: a transport module for the calculation of charge carriermobility and conductivity under electric and magnetic fields within the$\textit{ab initio}$ Boltzmann transport equation; a superconductivity modulefor the calculation of critical temperature and gap structure inphonon-mediated superconductors within the $\textit{ab initio}$ anisotropicmulti-band Eliashberg theory; an optics module for calculations ofphonon-assisted indirect transitions; a module for the calculation of small andlarge polarons without supercells using the $\textit{ab initio}$ polaronequations; and a module for calculating electron-phonon couplings, bandstructure renormalization, and temperature-dependent optical spectra using thespecial displacement method. For each capability, we outline the methodologyand implementation, and provide example calculations. We describe recent coderefactoring to prepare EPW for exascale architectures, we discuss efficientparallelization strategies, and report on extreme parallel scaling tests.

Electron-phonon physics from first principles using the EPW code