The CP2K Program Package Made Simple

2025/08/21 by Marcella Iannuzzi, Jan Wilhelm, Iannuzzi, Marcella +56 · 1 voice · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.2508.15559

Abstract

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K's capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.

Citations

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• Efficient GW band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
• Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
• Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics
• Nuclear quantum effects on the vibrational dynamics of the water-air interface
• "On-the-fly" calculation of the Vibrational Sum-frequency Generation\n Spectrum at the Air-water Interface
• Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication
• BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations
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• Inverse simulated annealing: Improvements and application to amorphous\n InSb
• Quantal phase factors accompanying adiabatic changes

Cited by

• Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
• Water self-dissociation in slit pores displays non-monotonic behavior as a function of water filling
• Gaussian basis sets for all-electron excited-state calculations of large molecules

Discussions

• Have you always wanted to use CP2K but found the online manual too superficial and our JCP 2020 code review paper (doi.org/10.1063/5.00...) too theoretical? Then our new overview paper "The CP2K Progr [bsky, 9 points, 0 comments]

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