Abstract
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.
Highlights
The geometric increase in the performance of computers over the last few decades, together with advances in theoretical methods and applied mathematics, has established computational science as an indispensable technique in chemistry, physics, and life and materials sciences
To increase the efficiency of the LRIGPW implementation, we developed an integral scheme based on solid harmonic Gaussian functions,[30] which is superior to the widely used Cartesian Gaussian-based methods
Since in CP2K, these types of simulations, where multiple constrained DFT (CDFT) states are treated in parallel, leverage the mixed force methods described in Sec
Summary
The geometric increase in the performance of computers over the last few decades, together with advances in theoretical methods and applied mathematics, has established computational science as an indispensable technique in chemistry, physics, and life and materials sciences. Electronic structure theory based ab initio molecular dynamics (AIMD) can be thought of as a computational microscope.[1,2,3]. The open source electronic structure and molecular dynamics (MD) software package CP2K aims to provide a broad range of computational methods and simulation approaches suitable for extended condensed-phase systems. The latter is made possible by combining efficient algorithms with excellent parallel scalability to exploit modern high-performance computing architectures. Along with conducting efficient large-scale AIMD simulations, CP2K provides a much broader range of capabilities, which includes the possibility of choosing the most adequate approach for a given problem and the flexibility of combining computational methods.
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