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

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

doi:10.48550/arxiv.1912.07921

Cited by 2 publications

(2 citation statements)

References 133 publications

(201 reference statements)

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“…where ∆Ω = Ω i+1 − Ω i is the step of the discretization. The annihilation and creation operators of the continuum must be transformed back to the operators of the discrete set of modes as: We use a locally modified version of the pseudopotential, real-space DFT code OCTOPUS [66][67][68]. The calculation of electronic excited states via the Casida TDDFT method first requires a converged ground state electronic structure on optimized molecular geometries.…”

Section: Appendix B: Transformation Of Photon Mode Densitymentioning

confidence: 99%

Weak-to-Strong Light-Matter Coupling and Dissipative Dynamics from First Principles

Wang,

Neuman,

Flick

et al. 2020

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Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physicochemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open quantum systems. Here we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics and describe coupled cavity-molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weakto-strong light-matter coupling. By tuning the coupling we achieve cavity-mediated energy transfer between electronic excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light-matter observables and thereby closing the gap between electronic structure theory and quantum optics.

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Section: Appendix B: Transformation Of Photon Mode Densitymentioning

confidence: 99%

Weak-to-Strong Light-Matter Coupling and Dissipative Dynamics from First Principles

Wang,

Neuman,

Flick

et al. 2020

Preprint

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“…The carrier wavelength λ is 1030 nm. The time-dependent wavefunctions and Hubbard U eff are computed by propagating generalized Kohn-Sham equations within real-time TDDFT+U , as provided by the Octopus package [33][34][35] . We employed the local density approximation for describing the local DFT part, and we computed the effective U eff = U − J for Mo d orbitals, using localized atomic orbitals from Competing Interests The authors declare that they have no competing financial interests.…”

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confidence: 99%

Ultrafast Dynamical Lifshitz Transition

Beaulieu¹,

Dong²,

Tancogne-Dejean³

et al. 2020

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Fermi surface is at the heart of our understanding of metals and strongly correlated manybody systems 1 . An abrupt change in the Fermi surface topology, also called Lifshitz transition 2 , can lead to the emergence of fascinating phenomena like colossal magnetoresistance 3 and superconductivity 4, 5 . While Lifshitz transitions have been demonstrated for a broad range of materials and using different types of static external perturbations such as strain 6, 7 , doping 4, 5 , pressure 3, 8 and temperature 9, 10 , a non-equilibrium route toward ultrafast and transient modification of the Fermi surface topology has not been experimentally demonstrated. Combining time-resolved multidimensional photoemission spectroscopy 11 with state-of-the-art TDDFT+U simulations 12-14 , we introduce a scheme for driving an ultrafast Lifshitz transition

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

Cited by 2 publications

References 133 publications

Weak-to-Strong Light-Matter Coupling and Dissipative Dynamics from First Principles

Weak-to-Strong Light-Matter Coupling and Dissipative Dynamics from First Principles

Ultrafast Dynamical Lifshitz Transition

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