7.3
/ December 15, 2023; 4 months ago (2023-12-15)
Repository
gitlab.com/QEF/q-e
Written in
Fortran, C
Operating system
Linux, macOS
License
GNU General Public License
Website
quantum-espresso.org
Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.[2][3]
The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License.
The latest version QE-7.3 was released on 15 December 2023.
^"Quantum ESPRESSO Foundation - Home of the Quantum ESPRESSO Foundation".
^Paolo Giannozzi; Stefano Baroni; Nicola Bonini; Matteo Calandra; Roberto Car; Carlo Cavazzoni; Davide Ceresoli; Guido L Chiarotti; Matteo Cococcioni; Ismaila Dabo; Andrea Dal Corso; Stefano de Gironcoli; Stefano Fabris; Guido Fratesi; Ralph Gebauer; Uwe Gerstmann; Christos Gougoussis; Anton Kokalj; Michele Lazzeri; Layla Martin-Samos; Nicola Marzari; Francesco Mauri; Riccardo Mazzarello; Stefano Paolini; Alfredo Pasquarello; Lorenzo Paulatto; Carlo Sbraccia; Sandro Scandolo; Gabriele Sclauzero; Ari P Seitsonen; Alexander Smogunov; Paolo Umari & Renata M Wentzcovitch (2009). "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials". Journal of Physics: Condensed Matter. 21 (39): 395502. arXiv:0906.2569. Bibcode:2009JPCM...21M5502G. doi:10.1088/0953-8984/21/39/395502. PMID 21832390. S2CID 5846317.
^P. Giannozzi; O. Andreussi; T. Brumme; O. Bunau; M. Buongiorno Nardelli; M. Calandra; R. Car; C. Cavazzoni; D. Ceresoli; M. Cococcioni; N. Colonna; I. Carnimeo; A. Dal Corso; S. de Gironcoli; P. Delugas; R. A. DiStasio Jr.; A. Ferretti; A. Floris; G. Fratesi; G. Fugallo; R. Gebauer; U. Gerstmann; F. Giustino; T. Gorni; J. Jia; M. Kawamura; H.-Y. Ko; A. Kokalj; E. Küçükbenli; M. Lazzeri; M. Marsili; N. Marzari; F. Mauri; N. L. Nguyen; H.-V. Nguyen; A. Otero-de-la-Roza; L. Paulatto; S. Poncé; D. Rocca; R. Sabatini; B. Santra; M. Schlipf; A. P. Seitsonen; A. Smogunov; I. Timrov; T. Thonhauser; P. Umari; N. Vast; X. Wu & S. Baroni (2017). "Advanced capabilities for materials modelling with Quantum ESPRESSO". Journal of Physics: Condensed Matter. 29 (46): 465901. arXiv:1709.10010. Bibcode:2017JPCM...29T5901G. doi:10.1088/1361-648X/aa8f79. PMID 29064822. S2CID 3950531.
QuantumESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under...
Walter Kohn Prize – Given jointly by ICTP and the QuantumESPRESSO foundation, for work in quantum mechanical materials or molecular modelling, performed...
reaction to mechanical stresses.Utilize DFT software such as VASP, QuantumESPRESSO, or ABINIT. Overall, conduct tests to ensure that results are independent...
(nanostructures, polymers, surfaces...), set up and analyze ab-initio (QuantumEspresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations...
expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the QuantumESPRESSO plane wave code, a density-functional based tight binding (DFTB) module...
for traditional quantum chemistry and solid-state physics calculations. The Myz functionals are widely used and tested in the quantum chemistry community...
DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and QuantumESPRESSO, but it can also be used together with analysis and visualization tools...
codes which combine development efforts together. Examples include QuantumESPRESSO (DFT), LAMMPS (MD), ParaDIS (DD), FiPy (phase field), and MOOSE (Continuum)...
dynamics to simulate materials at the atomic scale. DFT calculations with QuantumESPRESSO uses density functional theory to simulate the electronic structure...
interfaced with several MD programs (AMBER, GROMACS, LAMMPS, NAMD, QuantumESPRESSO, DL_POLY_4, CP2K, and OpenMM). Other MTD implementations exist in the...
her work on simulating materials at the quantum-mechanical level, including participating in the QuantumESPRESSO project. Her work has focused mainly on...
Africa, Ghana, Kenya, Rwanda, Iran, USA and India. As part of the QuantumESPRESSO group and the African School for Electronic Structure Methods and Applications...
ArticleID=1382. Isaac Asimov, Understanding Physics, Vol. 1, p.108. "A Taste of ESPRESSO". Retrieved 15 September 2015. Mariani, Z.; Strong, K.; Wolff, M.; Rowe...
largest dining hall with an adjacent market and coffee shop, South Side Espresso Bar. Peden Stadium, the university's football field and the oldest football...
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