ElphonPy: A Simple Interface Expediting Electron-Phonon Calculations and Analysis using EPW Code

Electron-phonon interactions play an important role in a variety of physical properties, including transport, thermodynamics, and BCS superconductivity. Many density functional theory (DFT) calculations need to be performed in order to study these interactions and require careful tuning of calculation parameters to replicate physical experiments. A key requirement for high-throughput computational material science is the development of tools capable of performing input file setup, setting up calculation routines, post-calculation analysis, and data organization. The Electron-phonon Python (ElphonPy) library is a toolkit designed to facilitate the use of the Electron Phonon Wannier (EPW) software in conjunction with Quantum Espresso (QE) with Python. ElphonPy aims to aggregate tools for high-throughput computation into a singular python library for researchers to study many materials of interest quickly and easily. In this presentation we will demonstrate several features of ElphonPy through examples on well known BCS superconductors, NbTi and MgB2.