Samuel Andermatt

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: In this work, methods for the efficient simulation of large systems embedded in a molecular environment are presented, and a time-dependent density functional theory-based Ehrenfest molecular dynamics (EMD) using density matrix propagation is presented that allows for performing nonadiabatic dynamics.

TL;DR: In this paper, the authors performed large-scale, ab initio simulations to understand carrier transport, generation, and trapping in strongly confined nanocrystal quantum dot-based semiconductors from first principles.

TL;DR: It is shown through experiments and simulations how the interplay between electrical, optical, and light-induced thermal forces can reversibly relocate a few atoms and enable atomic photodetection with a digital electronic response, a high resistance extinction ratio, and a low OFF-state current at room temperature.