Suchergebnisse

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials). ; This work was supported by the European Research Council (Grant No. ERC-2015-AdG694097), the Cluster of Excellence "Advanced Imaging of Matter" (AIM), Grupos Consolidados (IT1249-19), and SFB925. The Flatiron Institute is a division of the Simons Foundation. X.A., A.W., and A.C. acknowledge that part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract No. DE-AC52-07A27344. J.J.-S. gratefully acknowledges the funding from the European Union Horizon 2020 Research and Innovation Program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. J.F. acknowledges financial support from the Deutsche Forschungsgemeinschaft (DFG Forschungsstipendium FL 997/1-1). D.A.S. acknowledges University of California, Merced start-up funding. ; Peer reviewed