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

Journal of Chemical Physics 152, 124119 (2020)

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

Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, Angel Rubio

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).

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The authors would like to thank all the people that have contributed to the development of Octopus over the last two decades. They would also like to thank Lin Lin for useful and interesting discussions and acknowledge the open discussions about real space methods with the group of Prof. Chelikowsky. This work was supported by the European Research Council (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. XA, AW and AC 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 DE-AC52-07A27344. JJS gratefully acknowledges the funding from the European Union Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. JF acknowledges nancial support from the Deutsche Forschungsgemeinschaft (DFG Forschungsstipendium FL 997/1-1). DS acknowledges University of California, Merced start-up funding.

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