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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic

Thomas D Kühne¹, Marcella Iannuzzi², Mauro Del Ben³

¹Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany.

The Journal of Chemical Physics

|March 9, 2021

Summary

CP2K is a powerful open-source software for atomistic simulations. This review highlights its efficient electronic structure and molecular dynamics capabilities for diverse systems using advanced computational methods.

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Area of Science:

Computational Chemistry
Materials Science
Biophysics

Background:

Atomistic simulations are crucial for understanding complex systems.
High-performance computing enables advanced simulations.
CP2K is a leading open-source software for these tasks.

Purpose of the Study:

To review the capabilities of CP2K for electronic structure simulations.
To emphasize efficient and accurate simulation methods.
To cover density functional theory and post-Hartree-Fock methods.

Main Methods:

Utilizes density functional theory and post-Hartree-Fock methods.
Employs the Gaussian and plane wave approach.
Incorporates an augmented all-electron extension for enhanced accuracy.

Main Results:

CP2K demonstrates excellent performance for electronic structure calculations.
Novel algorithms are implemented for modern high-performance computing.
The software supports simulations of solid-state, liquid, molecular, and biological systems.

Conclusions:

CP2K offers efficient and accurate electronic structure simulations.
It is well-suited for massively parallel and linear-scaling methods.
The software is a valuable tool for diverse scientific research.