89766 20210902121708.0 doi 10.1063/1.5142502 sideral 117874 ART-2020-117874 eng Tancogne-Dejean, N. Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems 2020 Access copy available to the general public Unrestricted 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). info:eu-repo/grantAgreement/EC/H2020/694097/EU/Quantum Spectroscopy: exploring new states of matter out of equilibrium/QSpec-NewMat This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No H2020 694097-QSpec-NewMat info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 3.488 2020 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9 / 37 = 0.243 2020 Q1 T1 CHEMISTRY, PHYSICAL 81 / 162 = 0.5 2020 Q2 T2 1.071 2020 Medicine (miscellaneous) 2020 Q1 Physics and Astronomy (miscellaneous) 2020 Q1 Physical and Theoretical Chemistry 2020 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Oliveira, M.J.T. Andrade, X. Appel, H. Borca, C.H. Le Breton, G. Buchholz, F. Castro, A. Universidad de Zaragoza (orcid)0000-0002-9253-7926 Corni, S. Correa, A.A. De Giovannini, U. Delgado, A. Eich, F.G. Flick, J. Gil, G. Gomez, A. (orcid)0000-0002-6662-5471 Helbig, N. Hübener, H. Jestädt, R. Jornet-Somoza, J. Larsen, A.H. Lebedeva, I.V. Lüders, M. Marques, M.A.L. Ohlmann, S.T. Pipolo, S. Rampp, M. Rozzi, C.A. Strubbe, D.A. Sato, S.A. Schäfer, C. Theophilou, I. Welden, A. Rubio, A. 2004 405 Universidad de Zaragoza Dpto. Física Teórica Área Física Teórica 152, 12 (2020), 124119 [32 pp.] J. chem. phys. Journal of Chemical Physics 0021-9606 4203885 http://zaguan.unizar.es/record/89766/files/texto_completo.pdf Versión publicada 349761 http://zaguan.unizar.es/record/89766/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:89766 articulos driver 2021-09-02-09:18:40 ARTICLE