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WIREs Comput Mol Sci
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cp2k: atomistic simulations of condensed matter systems

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cp2k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation. WIREs Comput Mol Sci 2014, 4:15–25. doi: 10.1002/wcms.1159 This article is categorized under: Software > Simulation Methods
Snapshot of a density functional theory (DFT)‐based simulation of the an intermediate dye‐iodide complex attached to the TiO2 surface in explicit solution. The iodide‐surface distance coincides with the maximum concentration of ions found in classical MD simulations of the electrolyte near surface.
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Water cluster adsorbed in the pore of the h‐BN/Rh(111) nanomesh. The dipoles of the water molecules arrange in a homodrome hexamer and the simulated STM image, as obtained within the Tersoff–Hamann approximation, (right panel) is consistent with the experimental observation.
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Shown is a model for the (0001) surface of ice Ih in which the molecules in the top layer of the central simulation cell have been colored according to their binding strength ranging from strongly bound (blue) to weakly bound (white). The large () variation in binding strength is because of the proton disorder of the crystal and facilitates pitting and pre‐melting. Models ranging from 288 to 864 molecules have been computed with (GGA) and hybrid functionals.
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