Advanced capabilities for materials modelling with QUANTUM ESPRESSO
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
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DOI：
10.1088/1361-648x/aa8f79
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发表时间：
2017-11-22
影响因子：
2.7
通讯作者：
Baroni, S.
中科院分区：
文献类型：
--
作者：
Giannozzi, P.;Andreussi, O.;Baroni, S.
Quantum Epresso是一套完整的开源计算机代码，用于使用最先进的电子结构技术，在平面波赝势和投影器增强波方法中，基于密度泛函理论、密度泛函微扰理论和多体微扰理论对材料进行量子模拟。Quantum Epresso之所以受欢迎，是因为它允许模拟各种属性和过程，它在越来越广泛的一系列硬件架构上的表现，以及依赖它作为核心开源开发平台来实现他们的想法的研究人员社区。在本文中，我们描述了最新的扩展和改进，包括新的方法和属性计算器、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的扩展互操作性。
QUANTUM ESPRESSO 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 ESPRESSO 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.