Paolo Giannozzi CNR-INFM Democritos National Simulation Center 34100TriesteItaly Dipartimento di Fisica Università degli Studi di Udine via delle Scienze 20833100UdineItaly, Stefano Baroni CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Nicola Bonini Department of Materials Science and Engineering Massachusetts Institute of Technology 02139CambridgeMAUSA, Matteo Calandra Institut de Minéralogie et de Physique Milieux Condensés Université Pierre et Marie Curie CNRS IPGP 140 rue de Lourmel75015ParisFrance, Roberto Car Department of Chemistry Princeton University 08544PrincetonNJUSA, Carlo Cavazzoni CINECA National Supercomputing Center 40033Casalecchio di Reno, BolognaItaly CNR-INFM S3 Research Center 41100, 34148Modena, TriesteItaly, Italy, Davide Ceresoli Department of Materials Science and Engineering Massachusetts Institute of Technology 02139CambridgeMAUSA, Guido L Chiarotti, Matteo Cococcioni Department of Chemical Engineering and Materials Science University of Minnesota 151 Amundson Hall, 421 Washington Avenue SE55455MinneapolisMNUSA, Ismaila Dabo Université Paris-Est, CERMICS Projet Micmac ENPC-INRIA, 6-8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2France, Andrea Dal Corso CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Stefano Fabris CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Guido Fratesi Dipartimento di Scienza dei Materiali Università degli Studi di Milano-Bicocca, via Cozzi 5320125MilanoItaly, Stefano De Gironcoli CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Ralph Gebauer CNR-INFM Democritos National Simulation Center 34100TriesteItaly The Abdus Salam International Centre for Theoretical Physics Strada Costiera 1134151Trieste GrignanoItaly, Uwe Gerstmann Theoretische Physik Universität Paderborn D-33098PaderbornGermany, Christos Gougoussis Institut de Minéralogie et de Physique Milieux Condensés Université Pierre et Marie Curie CNRS IPGP 140 rue de Lourmel75015ParisFrance, Anton Kokalj CNR-INFM Democritos National Simulation Center 34100TriesteItaly Jožef Stefan Institute Jamova 39SI-1000LjubljanaSlovenia, Michele Lazzeri Institut de Minéralogie et de Physique Milieux Condensés Université Pierre et Marie Curie CNRS IPGP 140 rue de Lourmel75015ParisFrance, Layla Martin-Samos CNR-INFM Democritos National Simulation Center 34100TriesteItaly, Nicola Marzari CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Francesco Mauri Institut de Minéralogie et de Physique Milieux Condensés Université Pierre et Marie Curie CNRS IPGP 140 rue de Lourmel75015ParisFrance, Riccardo Mazzarello Computational Science Department of Chemistry and Applied Biosciences ETH Zurich USI Campus via Giuseppe Buffi 13CH-6900LuganoSwitzerland, Stefano Paolini SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Alfredo Pasquarello Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics, and Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA) 61 AldwichCH-1015, , Lorenzo Paulatto CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Carlo Sbraccia CNR-INFM Democritos National Simulation Center 34100TriesteItaly, Sandro Scandolo CNR-INFM Democritos National Simulation Center 34100TriesteItaly The Abdus Salam International Centre for Theoretical Physics Strada Costiera 1134151Trieste GrignanoItaly, Gabriele Sclauzero CNR-INFM Democritos National Simulation Center 34100TriesteItaly SISSA -Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-434151Trieste GrignanoItaly, Ari P Seitsonen Institut de Minéralogie et de Physique Milieux Condensés Université Pierre et Marie Curie CNRS IPGP 140 rue de Lourmel75015ParisFrance, Alexander Smogunov The Abdus Salam International Centre for Theoretical Physics Strada Costiera 1134151Trieste GrignanoItaly, Paolo Umari CNR-INFM Democritos National Simulation Center 34100TriesteItaly, Renata M Wentzcovitch Department of Chemical Engineering and Materials Science University of Minnesota 151 Amundson Hall, 421 Washington Avenue SE55455MinneapolisMNUSA Minnesota Supercomputing Insti (2009)
QUANTUM ESPRESSO is an integrated suite of open-source computer codes for electronic structure calculations and materials modeling based on density-functional theory (DFT). This project aims to encourage methodological innovation in electronic-structure simulations and provide a user-friendly platform for diverse scientific communities. The software is modular, allowing for interoperability, and aimed at high performance both in serial and parallel execution. It includes various tools for different simulation tasks ranging from molecular dynamics to X-ray absorption spectra calculations. The project's infrastructure allows researchers to share and develop their contributions through a collaborative platform called qe-forge. The text details its capabilities, components, and future developments.
This paper employs the following methods:
The following datasets were used in this research: