What are the challenges in using CP2K for nanotechnology research?
Despite its capabilities, using CP2K for nanotechnology research comes with challenges:
Computational Resources: Large-scale simulations require significant computational power and memory, which may not always be available. Complexity: Setting up and optimizing simulations can be complex and time-consuming, requiring a thorough understanding of the underlying physics and chemistry. Parameterization: Accurate simulations depend on well-parameterized force fields and basis sets, which may not be readily available for all nanomaterials.
