Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, Roberto Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. De Gironcoli, P. Delugas, R. A. Distasio, A. Ferretti, A. Floris, G. Fratesi, G. FugalloR. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H. Y. Ko, A. Kokalj, E. Kücükbenli, 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

Research output: Contribution to journalArticle

1123 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number465901
JournalJournal of Physics Condensed Matter
Volume29
Issue number46
DOIs
StatePublished - Oct 24 2017

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Keywords

  • density-functional perturbation theory
  • density-functional theory
  • frst-principles simulations
  • many-body perturbation theory

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    Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., De Gironcoli, S., Delugas, P., Distasio, R. A., Ferretti, A., Floris, A., Fratesi, G., ... Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics Condensed Matter, 29(46), [465901]. https://doi.org/10.1088/1361-648X/aa8f79