Giannozzi Paolo, Baroni Stefano, Bonini Nicola, Calandra Matteo, Car Roberto, Cavazzoni Carlo, Ceresoli Davide, Chiarotti Guido L, Cococcioni Matteo, Dabo Ismaila, Dal Corso Andrea, de Gironcoli Stefano, Fabris Stefano, Fratesi Guido, Gebauer Ralph, Gerstmann Uwe, Gougoussis Christos, Kokalj Anton, Lazzeri Michele, Martin-Samos Layla, Marzari Nicola, Mauri Francesco, Mazzarello Riccardo, Paolini Stefano, Pasquarello Alfredo, Paulatto Lorenzo, Sbraccia Carlo, Scandolo Sandro, Sclauzero Gabriele, Seitsonen Ari P, Smogunov Alexander, Umari Paolo, Wentzcovitch Renata M
CNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy. Dipartimento di Fisica, Università degli Studi di Udine, via delle Scienze 208, 33100 Udine, Italy.
J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.
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.
QUANTUM ESPRESSO是一套用于电子结构计算和材料建模的集成计算机代码包，基于密度泛函理论、平面波和赝势（守恒规范赝势、超软赝势和投影增强波赝势）。首字母缩写词ESPRESSO代表电子结构研究、模拟和优化的开源软件包。根据GNU通用公共许可证的条款，它向世界各地的研究人员免费提供。QUANTUM ESPRESSO基于新重组的电子结构代码构建，这些代码由一些新型电子结构算法的原作者开发和测试，并在过去二十年中被全球一些领先的材料建模团队应用。创新和效率仍然是其主要关注点，特别关注大规模并行架构，并致力于提高用户友好性。QUANTUM ESPRESSO正朝着以开源项目精神分发独立且可互操作的代码发展，鼓励活跃于电子结构计算领域的研究人员通过贡献自己的代码或将自己的想法融入现有代码来参与该项目。
