Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 29, Issue 46, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/aa8f79
Keywords
density-functional theory; density-functional perturbation theory; many-body perturbation theory; first-principles simulations
Categories
Funding
- European Union through the MaX Centre of Excellence [676598]
- QUANTUM ESPRESSO Foundation
- EU Centre of Excellence E - CAM [676531]
- SNSF National Centre of Competence in Research MARVEL
- PASC Platform for Advanced Scientific Computing
- NSF [DMR-1145968]
- Leverhulme Trust [RL-2012-001]
- DOD-ONR [N00014-13-1-0635, N00014-11-1-0136, N00014-15-1-2863]
- Texas Advanced Computing Center at the University of Texas, Austin
- Cornell University
- Cornell Center for Materials Research (CCMR)
- NSF MRSEC [DMR-1120296]
- Building of Consortia for the Development of Human Resources in Science and Technology from the MEXT of Japan
- Slovenian Research Agency [P2-0393]
- Office of Science of the US Department of Energy [DE-AC02-06CH11357, DE-AC02-05CH11231]
- EPSRC [EP/M020517/1, EP/N023803/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/N023803/1, EP/M020517/1] Funding Source: researchfish
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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 pseudopotential 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 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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