CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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DOI：
10.1063/5.0007045
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发表时间：
2020-05-21
影响因子：
4.4
通讯作者：
Hutter, Jurg
中科院分区：
文献类型：
--
作者：
Kuehne, Thomas D.;Iannuzzi, Marcella;Hutter, Jurg
CP 2K是一个开源的电子结构和分子动力学软件包，用于对固态，液体，分子和生物系统进行原子模拟。它特别针对大规模并行和线性尺度电子结构方法和最先进的从头算分子动力学模拟。使用为现代高性能计算系统实现的新算法实现了电子结构计算的优异性能。本文回顾了CP 2K的主要功能，以执行有效和准确的电子结构模拟。重点放在密度泛函理论和多个后Hartree-Fock方法使用高斯和平面波的方法及其增强的全电子扩展。
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.