Advanced capabilities for materials modelling with Quantum ESPRESSO
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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.
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The record
- Venue
- Journal of Physics Condensed Matter
- Topic
- Physics of Superconductivity and Magnetism
- Field
- Physics and Astronomy
- Canadian institutions
- Okanagan University CollegeUniversity of British Columbia, Okanagan CampusUniversity of British Columbia
- Funders
- Division of Materials ResearchOffice of Naval ResearchEngineering and Physical Sciences Research CouncilMaterials Research Science and Engineering Center, Harvard UniversityLeverhulme TrustJavna Agencija za Raziskovalno Dejavnost RSOffice of ScienceMinistry of Education, Culture, Sports, Science and TechnologyH2020 Research InfrastructuresCornell Center for Materials ResearchArgonne National LaboratoryU.S. Department of DefenseU.S. Department of EnergyEuropean CommissionSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungNational Science Foundation
- Keywords
- SuiteInteroperabilityQuantumQuantum computerVariety (cybernetics)Pseudopotential
- Has abstract in OpenAlex
- yes