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QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

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Ada Coda
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QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Postby Ada Coda » Mon Jun 11, 2018 11:18 pm

QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization

Abstract: Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. QE performs ground-state calculations such as self-consistent total energies, forces, stresses and Kohn-Sham orbitals, Car-Parrinello and Born-Oppenheimer molecular dynamics, and quantum transport such as ballistic transport, coherent transport from maximally localized Wannier functions, and Kubo-Greenwood electrical conductivity. It can also determine spectroscopic properties and examine time-dependent density functional perturbations and electronic excitations, and has a wide range of other functions.

Credit: Giannozzi, P.; Andreussi, O.; Baroni, S.; Bonini, Nicola; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, Guido L.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dabo, Ismaila; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Fabris, Stefano; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Gougoussis, Christos; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Martin-Samos, Layla; Marzari, N.; Mauri, F.; Mazzarello, Riccardo; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paolini, Stefano; Pasquarello, Alfredo; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Sbraccia, Scandolo, Sandro; Carlo; Schlipf, M.; Sclauzero, Gabriele; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wentzcovitch, Renata M.; Wu, X.

Site: https://github.com/QEF/q-e
http://adsabs.harvard.edu/abs/2018MolAs..12....1M

Bibcode: 2018ascl.soft06006G

Preferred citation method: Please see citation information here: https://www.quantum-espresso.org/bibtex-format

ID: ascl:1806.006

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