QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Abstract

QUANTUM ESPRESSO 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). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Origin of Indirect Optical Transitions in Few-Layer MoS2, WS2, and WSe2

“…Band structure calculation: The DFT calculations were performed using the open source code Quantum ESPRESSO 33 . We used norm conserving, full relativistic pseudopotentials with nonlinear core-correction and spin-orbit information to describe the ion cores.…”

Tailoring Surface Frustrated Lewis Pairs of In2O3−x(OH)y for Gas‐Phase Heterogeneous Photocatalytic Reduction of CO2 by Isomorphous Substitution of In3+ with Bi3+

“…Computational Details : Spin‐polarized DFT calculations were performed using the Perdew–Burke–Ernzerhof (PBE) exchange‐correlation functional within the generalized gradient approximation (GGA), as implemented in the Quantum Espresso software 51. Kinetic energy cutoffs of 50 and 200 Ry were used for the wavefunctions and charge density, respectively, and the self‐consistent field convergence criterion was set to 10 −6 Ry.…”

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus

“…(10), were obtained by performing plane-wave density functional theory (DFT) using the Perdew-BurkeErnzerhof (PBE) exchange-correlation functional currently implemented in the QuantumEspresso code. 44 Norm-conserving pseudopotentials with 3s3p core-states were adopted. The…”