CP2K: Atomistic simulations of condensed matter systems

CP2K: Atomistic simulations of condensed matter systems

2014 | Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian; VandeVondele, Joost
CP2K is a versatile open-source tool for simulating complex systems on the nanometer scale, capable of sampling and exploring potential energy surfaces using empirical and first-principles models. It excels in electronic structure calculations with novel algorithms for modern, parallel hardware. This review summarizes CP2K's main capabilities and recent applications in atomistic simulations. CP2K is a powerful tool for atomistic simulation, offering a broad range of models and simulation methodologies suitable for large and condensed phase systems. It has a significant impact in density functional theory (DFT) based molecular dynamics (MD) simulations, particularly in describing the dynamics of systems with hundreds of atoms. CP2K allows for the choice of appropriate methods and flexibility in combining methods, leading to high-level scientific work. Recent applications include the study of nanographene fabrication, surface-assisted reactions, and the simulation of water interfaces. CP2K provides various simulation methods for exploring potential energy surfaces, including methods for characterizing stationary points and enhancing sampling. It supports molecular dynamics (MD), Monte Carlo (MC), and Ehrenfest dynamics for studying electronic structure. CP2K offers a wide range of potential energy descriptions, from empirical approaches to quantum mechanical methods. It supports various combinations of methods at the input level. CP2K is compatible with standard biomolecular force fields and can read corresponding topology files. It supports QM/MM coupling for electrostatic interactions. CP2K has a large impact in electronic structure calculations, including semi-empirical and DFT-based methods. It supports various computational and software design aspects, including efficient algorithms and parallel scalability. CP2K is used for various applications, including solar cells, water interfaces, and functionalized metallic surfaces. It has been used to study dye sensitized solar cells, water interfaces, and h-BN nanomeshes. CP2K is a powerful tool for simulating complex systems, with applications in various fields of molecular simulations. It has been used to study the structure and dynamics of water, the interaction of water with nanomeshes, and the properties of h-BN nanomeshes. CP2K is a versatile tool for atomistic simulations, with applications in various fields of molecular simulations. It has been used to study the structure and dynamics of water, the interaction of water with nanomeshes, and the properties of h-BN nanomeshes.CP2K is a versatile open-source tool for simulating complex systems on the nanometer scale, capable of sampling and exploring potential energy surfaces using empirical and first-principles models. It excels in electronic structure calculations with novel algorithms for modern, parallel hardware. This review summarizes CP2K's main capabilities and recent applications in atomistic simulations. CP2K is a powerful tool for atomistic simulation, offering a broad range of models and simulation methodologies suitable for large and condensed phase systems. It has a significant impact in density functional theory (DFT) based molecular dynamics (MD) simulations, particularly in describing the dynamics of systems with hundreds of atoms. CP2K allows for the choice of appropriate methods and flexibility in combining methods, leading to high-level scientific work. Recent applications include the study of nanographene fabrication, surface-assisted reactions, and the simulation of water interfaces. CP2K provides various simulation methods for exploring potential energy surfaces, including methods for characterizing stationary points and enhancing sampling. It supports molecular dynamics (MD), Monte Carlo (MC), and Ehrenfest dynamics for studying electronic structure. CP2K offers a wide range of potential energy descriptions, from empirical approaches to quantum mechanical methods. It supports various combinations of methods at the input level. CP2K is compatible with standard biomolecular force fields and can read corresponding topology files. It supports QM/MM coupling for electrostatic interactions. CP2K has a large impact in electronic structure calculations, including semi-empirical and DFT-based methods. It supports various computational and software design aspects, including efficient algorithms and parallel scalability. CP2K is used for various applications, including solar cells, water interfaces, and functionalized metallic surfaces. It has been used to study dye sensitized solar cells, water interfaces, and h-BN nanomeshes. CP2K is a powerful tool for simulating complex systems, with applications in various fields of molecular simulations. It has been used to study the structure and dynamics of water, the interaction of water with nanomeshes, and the properties of h-BN nanomeshes. CP2K is a versatile tool for atomistic simulations, with applications in various fields of molecular simulations. It has been used to study the structure and dynamics of water, the interaction of water with nanomeshes, and the properties of h-BN nanomeshes.
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