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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

MPG-Autoren
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Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Oliveira,  M. J. T.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Appel,  H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons223166

Buchholz,  F.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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de Giovannini,  U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Eich,  F. G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons221951

Hübener,  H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons238305

Jestädt,  R.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Jornet-Somoza,  J.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons239058

Lüders,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Sato,  S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Sciences, University of Tsukuba;

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Schäfer,  C.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons194588

Theophilou,  I.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco;
Center for Computational Quantum Physics, Flatiron Institute;

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1912.07921.pdf
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Zitation

Tancogne-Dejean, N., Oliveira, M. J. T., Andrade, X., Appel, H., Borca, C. H., Le Breton, G., et al. (2019). Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.


Zitierlink: https://hdl.handle.net/21.11116/0000-0005-6D01-0
Zusammenfassung
Over the last 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 towards 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, providing an unique framework allowing 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 framework. The present 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, like the new theoretical framework of quantum electrodynamics density-functional formalism (QEDFT) for the description of novel light-matter hybrid states. Those advances, and other being released soon as part of the Octopus package, will enable the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (QED-materials).