Oxford University Research Archive (ORA) (University of Oxford)· 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO
- 3,765citations
- 2017year
Short summary
Quantum ESPRESSO, a popular open-source suite for materials simulation, has been significantly enhanced with new methodologies, property calculators, improved parallelization, and extended interoperability.
AI-generated from the title and abstract; the full text is not read.
Key points
- Introduced new methodologies and property calculators for materials simulation.
- Enhanced parallelization to improve performance across diverse hardware architectures.
- Increased code modularity and extended interoperability with external software.
- Maintains its role as a core open-source development platform for researchers.
AI-generated from the title and abstract; the full text is not read.
Abstract
Quantum EXPRESSO 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 pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO 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 their 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.
The authors' abstract, as published at the source. Oxford University Research Archive (ORA) (University of Oxford), 2017 · DOI ↗
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Field: Condensed Matter Physics
Condensed Matter PhysicsPhysics and Astronomy