Advanced capabilities for materials modelling with Quantum ESPRESSO

TL;DR

Quantum ESPRESSO is a widely used open-source software suite for quantum materials simulations, and this paper details recent enhancements including new methods, improved performance, modular design, and better interoperability.

Contribution

The paper introduces recent extensions and improvements to Quantum ESPRESSO, enhancing its capabilities, performance, and interoperability for materials modelling.

Findings

Added new methodologies and property calculators.

Enhanced parallelization and modularization.

Extended interoperability with external software.

Abstract

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.