Quantum ESPRESSO toward the exascale.
Paolo Giannozzi,Oscar Baseggio,Pietro Bonfà,Davide Brunato,Roberto Car,Ivan Carnimeo,Carlo Cavazzoni,Stefano de Gironcoli,Pietro Delugas,Fabrizio Ferrari Ruffino,Andrea Ferretti,Nicola Marzari,Iurii Timrov,Andrea Urru,Stefano Baroni +14 more
TLDR
Quantum ESPRESSO as mentioned in this paper is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves.Abstract:
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way towards exascale computing.read more
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References
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,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,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. 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 +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
Journal ArticleDOI
Phonons and related crystal properties from density-functional perturbation theory
TL;DR: In this paper, the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method, is reviewed.
Journal ArticleDOI
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Paolo Giannozzi,Oliviero Andreussi,Oliviero Andreussi,Thomas Brumme,Oana Bunau,M. Buongiorno Nardelli,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Matteo Cococcioni,Nicola Colonna,Ivan Carnimeo,A. Dal Corso,S. de Gironcoli,Pietro Delugas,Robert A. DiStasio,Andrea Ferretti,Andrea Floris,Guido Fratesi,Giorgia Fugallo,Ralph Gebauer,Uwe Gerstmann,Feliciano Giustino,Tommaso Gorni,Tommaso Gorni,Junteng Jia,Mitsuaki Kawamura,Hsin-Yu Ko,Anton Kokalj,Emine Kucukbenli,Michele Lazzeri,M. Marsili,Nicola Marzari,Francesco Mauri,Ngoc Linh Nguyen,Huy-Viet Nguyen,Alberto Otero-de-la-Roza,Lorenzo Paulatto,Samuel Poncé,Dario Rocca,Dario Rocca,Riccardo Sabatini,Biswajit Santra,Martin Schlipf,Ari P. Seitsonen,Ari P. Seitsonen,Alexander Smogunov,Iurii Timrov,Timo Thonhauser,Paolo Umari,Nathalie Vast,Xifan Wu,Stefano Baroni +53 more
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.