CP2K：一款电子结构与分子动力学软件包——Quickstep：高效且精准的电子结构计算
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
AI总结：
本综述介绍开源电子结构与分子动力学软件包CP2K的核心能力，重点阐述其基于高斯与平面波方法的密度泛函理论及后Hartree-Fock方法，依托新型算法实现高性能电子结构计算。
摘要：
CP2K是一款开源的电子结构与分子动力学软件包，用于开展固态、液态、分子与生物体系的原子尺度模拟。它尤其面向大规模并行与线性标度电子结构方法，以及前沿的从头算分子动力学模拟。凭借为现代高性能计算系统实现的新型算法，该软件在电子结构计算上取得了优异性能。本综述重新梳理了CP2K开展高效精准电子结构模拟的核心能力，重点介绍了采用高斯与平面波方法及其增强型全电子扩展的密度泛函理论与多种后Hartree-Fock方法。
英文摘要：
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.
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。
