Quantum ESPRESSO：一个用于材料量子模拟的模块化开源软件项目
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
摘要：
量子ESTO是一套集成的计算机代码，用于电子结构计算和材料建模，基于密度泛函理论、平面波和赝势（范数守恒、超软和投影增强波）。Quantum ESTERO是“opEn Source Package for Research in Electronic Structure，Simulation，and Optimization”的缩写。根据GNU通用公共许可证的条款，全世界的研究人员都可以免费使用它。Quantum ESTERO建立在新重构的电子结构代码基础上，这些代码由一些新颖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小组应用。创新和效率仍然是它的主要关注点，特别关注并行架构，并致力于用户友好性。Quantum ESTEGO正在朝着一个开源项目的精神发展，该项目鼓励活跃在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实现到现有代码中来参与该项目。
英文摘要：
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). Quantum 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 inter-operable 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
