Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA-PODE scheme developed in Pavlyukh et al. [Phys. Rev. B 105, 125134 (2022)]. We focus on the set of parameters relevant for photovoltaic materials, i.e., a pair of electrons interacting with phonons at the crossover between the adiabatic and antiadiabatic regimes and at moderately large electron-electron interaction. By comparing with exact solutions for two corner cases, we demonstrate the accuracy of the T matrix (in the pp channel) and the second-order Fan (GD) approximations for the treatment of electronic (e-e) and electron-phonon (e-ph) correlations, respectively. The feedback of electrons on phonons is consistently included and is shown to be mandatory for the total energy conservation. When two interactions are simultaneously present, our simulations offer a glimpse into the dynamics of doublons and polarons unveiling the formation, propagation and decay of these quasiparticles, energy redistribution between them and self-trapping of electrons.

Pavlyukh, Y., Perfetto, E., Karlsson, D., van Leeuwen, R., Stefanucci, G. (2022). Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons. PHYSICAL REVIEW. B, 105(12) [10.1103/PhysRevB.105.125135].

Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons

Perfetto E.;Stefanucci G.
2022-01-01

Abstract

Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA-PODE scheme developed in Pavlyukh et al. [Phys. Rev. B 105, 125134 (2022)]. We focus on the set of parameters relevant for photovoltaic materials, i.e., a pair of electrons interacting with phonons at the crossover between the adiabatic and antiadiabatic regimes and at moderately large electron-electron interaction. By comparing with exact solutions for two corner cases, we demonstrate the accuracy of the T matrix (in the pp channel) and the second-order Fan (GD) approximations for the treatment of electronic (e-e) and electron-phonon (e-ph) correlations, respectively. The feedback of electrons on phonons is consistently included and is shown to be mandatory for the total energy conservation. When two interactions are simultaneously present, our simulations offer a glimpse into the dynamics of doublons and polarons unveiling the formation, propagation and decay of these quasiparticles, energy redistribution between them and self-trapping of electrons.
2022
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Pavlyukh, Y., Perfetto, E., Karlsson, D., van Leeuwen, R., Stefanucci, G. (2022). Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons. PHYSICAL REVIEW. B, 105(12) [10.1103/PhysRevB.105.125135].
Pavlyukh, Y; Perfetto, E; Karlsson, D; van Leeuwen, R; Stefanucci, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/311566
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