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

Tancogne-Dejean, N., Oliveira, M. J. T., Andrade, X., Appel, H., Borca, C. H., Le Breton, G., et al. (2020). Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems. The Journal of Chemical Physics, 152(12): 124119. doi:10.1063/1.5142502.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-6D01-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-FE85-7
Genre: Journal Article

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https://arxiv.org/abs/1912.07921 (Preprint)
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https://dx.doi.org/10.1063/1.5142502 (Publisher version)
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 Creators:
Tancogne-Dejean, N.1, Author              
Oliveira, M. J. T.1, Author              
Andrade, X.2, Author
Appel, H.1, Author              
Borca, C. H.2, 3, Author
Le Breton, G.4, Author
Buchholz, F.1, Author              
Castro, A.5, 6, Author
Corni, S.7, 8, Author
Correa, A. A.2, Author
de Giovannini, U.1, Author              
Delgado, A.9, Author
Eich, F. G.1, Author              
Flick, J.10, 11, Author
Gil, G.7, 12, Author
Gomez, A.5, Author
Helbig, N.13, Author
Hübener, H.1, Author              
Jestädt, R.1, Author              
Jornet-Somoza, J.1, Author              
Larsen, A. H.14, AuthorLebedeva, I. V.14, AuthorLüders, M.1, Author              Marques, M. A. L.15, AuthorOhlmann, S. T.16, AuthorPipolo, S.17, AuthorRampp, M.16, AuthorRozzi, C. A.8, AuthorStrubbe, D. A.18, AuthorSato, S.1, 19, Author              Schäfer, C.1, Author              Theophilou, I.1, Author              Welden, A.2, AuthorRubio, A.1, 11, 14, Author               more..
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Quantum Simulations Group, Lawrence Livermore National Laboratory, ou_persistent22              
3School of Chemistry and Biochemistry, Georgia Institute of Technology, ou_persistent22              
4Département de Physique, École Normale Supérieure de Lyon, ou_persistent22              
5Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza, ou_persistent22              
6ARAID Foundation, ou_persistent22              
7Dipartimento di Scienze Chimiche, Università degli studi di Padova, ou_persistent22              
8CNR – Istituto Nanoscienze, ou_persistent22              
9Xanadu, ou_persistent22              
10John A. Paulson School of Engineering and Applied Sciences, Harvard University, ou_persistent22              
11Center for Computational Quantum Physics, Flatiron Institute, ou_persistent22              
12Instituto de Cibernética, Matemática y Física, ou_persistent22              
13Nanomat/Qmat/CESAM and ETSF, Université de Liège, ou_persistent22              
14Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, ou_persistent22              
15Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, ou_persistent22              
16Max Planck Computing and Data Facility, ou_persistent22              
17Université de Lille, CNRS, Centrale Lille, ENSCL, Université d’ Artois UMR 8181—UCCS Unité de Catalyse et Chimie du Solide, ou_persistent22              
18Department of Physics, School of Natural Sciences, University of California, ou_persistent22              
19Center for Computational Sciences, University of Tsukuba, ou_persistent22              

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 Abstract: 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).

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Language(s): eng - English
 Dates: 2019-12-172020-03-012020-03-312020-03-31
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1912.07921
DOI: 10.1063/1.5142502
 Degree: -

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Project name : -
Grant ID : 795246
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (12) Sequence Number: 124119 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226