Real-time GW: Toward an ab initio description of the ultrafast carrier and exciton dynamics in two-dimensional materials

Perfetto, E.; Pavlyukh, Y.; Stefanucci, G.

doi:10.48550/arxiv.2109.15209

Cited by 2 publications

(4 citation statements)

References 62 publications

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“…Furthermore, the inclusion of an interaction with a fermionic or bosonic bath would make possible to simulate the dynamics of, e.g., photoionized systems [66,67] or molecular junctions [41,68]. Numerical works based on the GKBA+ODE scheme have begun to appear in the literature only recently [47][48][49]. Parallel implementations in high performance computer facilities are expected to open the door to first-principles investigations of a wide range of nonequilibrium correlated phenomena.…”

Section: Discussionmentioning

confidence: 99%

“…One can work either with the integro-differential formulation, which has a quadratic ( 2 f ) scaling in time [38][39][40][41][42][43][44], or with a coupled system of first-order ordinary differential equations (ODE) thus achieving a linear ( f ) time scaling [45,46]. The linear-time formulation has been already implemented to study the photoinduced dynamics of organic molecules [47], carrier and exciton dynamics in 2D materials [48] and the doublon production in correlated graphene clusters [49].…”

Section: Introductionmentioning

confidence: 99%

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Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism

Pavlyukh,

Perfetto,

Karlsson

et al. 2021

Preprint

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Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions and relying in a crucial way on the recently discovered time-linear formulation of the Kadanoff-Baym equations, we present a versatile toolbox for the simulation of correlated electron-boson dynamics. A large class of methods are available, from the Ehrenfest to the dressed for the treatment of electron-boson interactions in combination with perturbative, i.e., Hartree-Fock and second-Born, or nonperturbative, i.e., and -matrices either without or with exchange effects, for the treatment of the Coulomb interaction. In all cases the numerical scaling is linear in time and the equations of motion satisfy all fundamental conservation laws. II. ELECTRON-BOSON NEGF EQUATIONS FOR CORRELATED SYSTEMSWe consider a general electron-boson system possibly driven by external time-dependent fields and hence described by the

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism

Pavlyukh,

Perfetto,

Karlsson

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…We are close to achieving the goal of ps dynamics within a NEGF theory: -ph thermalization has already been demon-strated in a model insulator without -interactions on a 2 ps time-scale [34], whereas -interacting 2D systems have been propagated for 100 fs [35]. Here, we illustrate our methods by applying them to electron-phonon ( -ph) dynamics in the 1D Holstein-Hubbard model [30,36].…”

Section: Introductionmentioning

confidence: 94%

“…In our implementation we exploit this simplification whenever condition ( 14) is fulfilled. The implementation is otherwise completely general and can be used, for instance, to study screening at the level of the approximation [35,[41][42][43]. In this work, we focus on the dynamics of electrons and phonons in the 1D one-band Holstein-Hubbard (h-h) model, where each site is coupled to a phonon,…”

Section: Electron-boson Negf Equationsmentioning

confidence: 99%

Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons

Pavlyukh,

Perfetto,

Karlsson

et al. 2021

Preprint

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Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA+ODE scheme developed in the preceeding paper. We focus on the set of parameters relevant for photovoltaic materials, i. e., a pair of electrons interacting with phonons at the cross-over between the adiabatic and anti-adiabatic regimes and at moderately large electron-electron interaction. By comparing with exact solutions for two corner cases, we demonstrate the accuracy of the -matrix (in the channel) and the second-order Fan () approximations for the treatment of electronic ( -) and electron-phonon ( -ph) correlations, respectively. The feedback of electron 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.

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Real-time GW: Toward an ab initio description of the ultrafast carrier and exciton dynamics in two-dimensional materials

Cited by 2 publications

References 62 publications

Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism

Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism

Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons

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