Expanding the Scope of Materials Modeling with EPW Software

2018-04-23T18:47:34Z (GMT) by Madhusudhan Govindaraju
<div>The aim of the work is to expand the functionalities and broaden the impact of the open-source software Electron-Phonon-Wannier (EPW), a core computer package of the Quantum ESPRESSO suite. EPW implements cutting-edge functionalities which are absent in standard density-</div><div>functional theory packages, enabling unprecedented levels of accuracy and efficiency in calculations of materials properties defined by the electron-phonon interactions. The objectives include: (1) develop and implement a new capability to model spin-dependent materials properties from first principles; (2) add functionalities to support ultrasoft pseudopotentials and projector augmented wave potentials; (3) enable EPW usage with existing and emerging large-scale infrastructures; (4) introduce a workflow for automated generation, management, storage, and analysis of results using the open-source AiiDA platform; and (5) expand</div><div>documentation, end user support, example library, and automated non-regression testbed. </div>