CP2K is a versatile open-source tool for atomistic simulations of complex systems at the nanometer scale. It supports a wide range of empirical and first-principles models, including density functional theory (DFT) and molecular dynamics (MD). The software is designed to exploit modern and massively parallel hardware, achieving excellent performance for electronic structure calculations. CP2K has been widely applied in various fields, such as chemistry, physics, life sciences, and materials science, to interpret experimental measurements, predict material properties, and design new compounds. Key features of CP2K include: - **Exploring Potential Energy Surfaces**: Methods for sampling and exploring potential energy surfaces, including kinetic and entropic effects. - **Stationary Points and Vibrational Analysis**: Tools for optimizing atomic positions and cell vectors, and full vibrational analysis. - **Molecular Dynamics (MD)**: Efficient MD simulations with DFT-based forces, suitable for systems containing hundreds of atoms. - **Monte Carlo (MC) Simulations**: Alternative to MD for sampling, especially useful when forces are not available or expensive to compute. - **Ehrenfest Dynamics**: Study of time-dependent evolution of electrons in a system. - **Energy and Force Methods**: Various potential energy descriptions, from classical force fields to quantum mechanics methods like DFT. - **Computational Aspects**: Efficient parallel algorithms and multi-layer structure for good performance and scalability. Illustrative applications of CP2K include: - **Dye-Sensitized Solar Cells (DSSC)**: Simulating the active interface between a dye and a semiconductor surface, and understanding the regeneration process. - **Water Interfaces**: Studying the air-water interface and the properties of bulk liquid water. - **h-BN Nanomesh**: Investigating the structure and properties of hexagonal boron nitride (h-BN) monolayers grown on transition metal surfaces, including the interaction of water clusters with the nanomesh. CP2K's versatility and robustness make it a valuable tool for advancing research in atomistic simulations.CP2K is a versatile open-source tool for atomistic simulations of complex systems at the nanometer scale. It supports a wide range of empirical and first-principles models, including density functional theory (DFT) and molecular dynamics (MD). The software is designed to exploit modern and massively parallel hardware, achieving excellent performance for electronic structure calculations. CP2K has been widely applied in various fields, such as chemistry, physics, life sciences, and materials science, to interpret experimental measurements, predict material properties, and design new compounds. Key features of CP2K include: - **Exploring Potential Energy Surfaces**: Methods for sampling and exploring potential energy surfaces, including kinetic and entropic effects. - **Stationary Points and Vibrational Analysis**: Tools for optimizing atomic positions and cell vectors, and full vibrational analysis. - **Molecular Dynamics (MD)**: Efficient MD simulations with DFT-based forces, suitable for systems containing hundreds of atoms. - **Monte Carlo (MC) Simulations**: Alternative to MD for sampling, especially useful when forces are not available or expensive to compute. - **Ehrenfest Dynamics**: Study of time-dependent evolution of electrons in a system. - **Energy and Force Methods**: Various potential energy descriptions, from classical force fields to quantum mechanics methods like DFT. - **Computational Aspects**: Efficient parallel algorithms and multi-layer structure for good performance and scalability. Illustrative applications of CP2K include: - **Dye-Sensitized Solar Cells (DSSC)**: Simulating the active interface between a dye and a semiconductor surface, and understanding the regeneration process. - **Water Interfaces**: Studying the air-water interface and the properties of bulk liquid water. - **h-BN Nanomesh**: Investigating the structure and properties of hexagonal boron nitride (h-BN) monolayers grown on transition metal surfaces, including the interaction of water clusters with the nanomesh. CP2K's versatility and robustness make it a valuable tool for advancing research in atomistic simulations.