Augustin Bussy

TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.

TL;DR: This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations and puts the emphasis on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

TL;DR: The implementation of linear-response time-dependent density functional theory for core level near-edge absorption spectroscopy is discussed and it is demonstrated that GPUs can be efficiently exploited and report speedups of up to a factor 2.5.

TL;DR: In this paper, a correction scheme based on many-body perturbation theory is proposed to calculate the shift from first-principles for core level spectroscopy using standard local functionals.

TL;DR: In this paper, the ionization potential of the core donor state is first computed and then substituted for the corresponding Kohn-Sham orbital energy, thus emulating Koopmans' condition.