Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R A, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko H-Y, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen N L, Nguyen H-V, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen A P, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S
Department of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, Italy.
Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, Switzerland.
J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.
Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
Quantum EXPRESSO是一套集成的开源计算机代码，用于使用基于密度泛函理论、密度泛函微扰理论和多体微扰理论的先进电子结构技术，在平面波赝势和投影增强波方法内对材料进行量子模拟。Quantum EXPRESSO之所以广受欢迎，是因为它能够模拟各种各样的性质和过程，在越来越广泛的硬件架构上具有出色性能，还因为有一群研究人员将其作为核心开源开发平台来实现他们的想法。在本文中，我们描述了最近的扩展和改进，包括新的方法和性质计算器、改进的并行化、代码模块化以及在发行版内部和与外部软件之间扩展的互操作性。
