CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

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Finite difference methods are widely used, highly parallel algorithms for solving differential equations. However, the algorithms are memory bound and thus difficult to implement efficiently on CPUs or GPUs. In this work we study the implementation of the finite difference time domain (FDTD) method for solving Maxwell's equations on an FPGA-based Maxeler dataflow computer. We evaluate our work with actual problems from the domain of computational nanophotonics. The use of realistic simulations requires us to pay special attention to boundary conditions (Dirichlet, periodic, absorbing), which are critical for the correctness of results but detrimental to the performance and thus frequently neglected. We discuss and evaluate the design of two different FDTD implementations, which outperform CPU and GPU implementations. To our knowledge, our implementation is the fastest FPGA-based FDTD solver.