Quantum transport in driven systems with vibrations: Floquet nonequilibrium Green's functions and the self-consistent Born approximation

Honeychurch, Thomas D.; Kosov, Daniel S.

doi:10.1103/physrevb.107.035410

Cited by 6 publications

(2 citation statements)

References 69 publications

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“…Moreover, we showed that the antisymmetric part of friction can be larger than the symmetric one when LMIs are relatively large. Therefore, the effects of the photoinduced Berry force on the nuclear motion cannot be underestimated. − However, within our previous work, the precise consequence of the photoinduced Berry force on the nuclei dynamics remains unexplored. In this paper, we study the joint influence of LMIs and bias voltage on the Lorentz-like Berry force and their effects on nonadiabatic dynamics for molecular conductors (including the nuclear kinetic energy and current).…”

Section: Introductionmentioning

confidence: 98%

Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

Chen,

Liu,

Mosallanejad

et al. 2024

J. Phys. Chem. C

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In our recent paper [Phys. Rev. B 2023, 107, 184314], we introduced a Floquet electronic friction model to describe nonadiabatic molecular dynamics near metal surfaces in the presence of periodic driving. In this work, we combine the quantum transport study with Langevin dynamics and demonstrate that the nonvanishing antisymmetric friction tensor associated with Floquet driving results in a closed trajectory for the nuclei in the long-time limit. We show that Floquet driving strongly affects nuclear motion, resembling the Lorentz force. Our results indicate that Floquet driving can increase the temperature of the nuclei at low bias voltages, whereas Floquet driving can cool down the nuclei at high bias voltages. In addition, we show that Floquet driving can affect electron transport strenuously. Finally, we find out that there is an optimal frequency that maximizes electron current. We expect that the Floquet electronic friction model will provide a powerful tool for further research in nonadiabatic molecular dynamics near metal surfaces under Floquet driving.

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Section: Introductionmentioning

confidence: 98%

Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

Chen,

Liu,

Mosallanejad

et al. 2024

J. Phys. Chem. C

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“…In particular, the modeling of large intricate structures necessitates the introduction of significant approximations. In this work, a novel semi-classical approach to include electron-photon interactions is proposed, based on Floquet-Green theory [37][38][39][40][41][42]. The selfenergy convergence loop that is required in the fully quantum mechanical approaches is replaced by a basis expansion in Floquet harmonics [43] which strongly mitigates the computational load.…”

Section: Introductionmentioning

confidence: 99%

A semi-classical Floquet-NEGF approach to model photon-assisted tunneling in quantum-well devices

De Sutter,

Vanderstraeten,

Ginste

2024

Preprint

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The non-equilibrium Green’s function formalism is often employed to model photon-assisted tunneling processes in opto-electronic quantum well devices. For this purpose, self-consistent schemes based on a quantum electrodynamical description of light-matter interactions have been proposed before. However, these schemes are typically computationally very demanding. Therefore, in this work, a novel semi-classical method based on Floquet-Green theory is proposed, which strongly mitigates the computational costs. By comparison to results obtained with a traditional, purely quantum mechanical technique, the new approach is validated and shown to be faster and exhibits superior convergence properties. Finally, a two-band model for superlattice structures is constructed to further illustrate the advantages of the novel, advocated method.

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A semi-classical Floquet-NEGF approach to model photon-assisted tunneling in quantum well devices

De Sutter,

Vanderstraeten,

Vande Ginste

2024

J Comput Electron

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Quantum transport in driven systems with vibrations: Floquet nonequilibrium Green's functions and the self-consistent Born approximation

Cited by 6 publications

References 69 publications

Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

A semi-classical Floquet-NEGF approach to model photon-assisted tunneling in quantum-well devices

A semi-classical Floquet-NEGF approach to model photon-assisted tunneling in quantum well devices

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