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

Authors: N. Tancogne-Dejean, M.J.T. Oliveira, X. Andrade, H. Appel, C.H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A.A. Correa, U. De Giovannini, A. Delgado, F.G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A.H. Larsen, I.V. Lebedeva, M. Lüders, M.A.L. Marques, S.T. Ohlmann, S. Pipolo, M. Rampp, C.A. Rozzi, D.A. Strubbe, S.A. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio

Ref.: J. Chem. Phys. 152, 124119 (2020)

Abstract: 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, i.e. to provide 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. 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 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 (QED-materials).

Citations: 90 (Google scholar)

DOI: 10.1063/1.5142502

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Bibtex:

@article{Tancogne_Dejean_2020,
	doi = {10.1063/1.5142502},
	url = {https://doi.org/10.1063%2F1.5142502},
	year = 2020,
	month = {mar},
	publisher = {{AIP} Publishing},
	volume = {152},
	number = {12},
	pages = {124119},
	author = {Nicolas Tancogne-Dejean and Micael J. T. Oliveira and Xavier Andrade and Heiko Appel and Carlos H. Borca and Guillaume Le Breton and Florian Buchholz and Alberto Castro and Stefano Corni and Alfredo A. Correa and Umberto De Giovannini and Alain Delgado and Florian G. Eich and Johannes Flick and Gabriel Gil and Adri{\'{a}}n Gomez and Nicole Helbig and Hannes Hübener and Ren{\'{e}} Jestädt and Joaquim Jornet-Somoza and Ask H. Larsen and Irina V. Lebedeva and Martin Lüders and Miguel A. L. Marques and Sebastian T. Ohlmann and Silvio Pipolo and Markus Rampp and Carlo A. Rozzi and David A. Strubbe and Shunsuke A. Sato and Christian Schäfer and Iris Theophilou and Alicia Welden and Angel Rubio},
	title = {Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems},
	journal = {The Journal of Chemical Physics}
}