A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature

Wang, Haobin; Thoss, Michael

doi:10.1016/j.chemphys.2018.03.021

Cited by 25 publications

(12 citation statements)

References 119 publications

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“…175 Another possible alternative way for simulating the photoinduced charge carrier dynamics of the extended 2D monolayers and the quasi-2D vdW heterostructures is the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method, in which the description of correlation effects could be more effective. In literatures by Wang and Thoss and references therein, [180][181][182][183] one can find more information.…”

Section: Time-dependent Density Functional Theory and Nonadiabatic Molecular Dynamicsmentioning

confidence: 99%

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Wei

Huang

Dai

2019

WIREs Comput Mol Sci

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Solar energy bears great potential in the substitution of conventional fossil fuels to enable a sustainable world. In order to harness and use solar energy, photocatalytic and photovoltaic systems made of semiconductor materials have been developed to convert sunlight into energy (electricity) based on the photoelectrochemical effects.Photoelectric events are related with the light-energy (electricity) conversion process, including photon absorption, photoexcited charge carrier separation and recombination, charge carrier transport, and photocurrent generation, as well as electron plasmonic resonance. We focus on the recent state-of-the-art simulation methods correspondingly mimicking these photogenerated charge carrier behaviors, taking electron-phonon, electron-exciton, and exciton-exciton interactions into account. Results can be obtained from the standard density function theory (DFT) for ground-state properties, many-body perturbation theory for band gap renormalization and optical absorption, time-domain DFT in combination with nonadiabatic molecular dynamics for photoexcitation dynamics, nonequilibrium Green's function and self-consistent theory for charge carrier transport properties, and classical Maxwell's equations in discrete dipole approximation for localized surface plasmon resonance absorption and near-field enhancement. In combination of the results from these simulation methods, a complete and consistent picture describing the fundamental photoelectric process in light-energy (electricity) conversion could be obtained. Simulation results offer guidelines for experimental efforts and provide new basic insights into the underlying mechanisms and the design principles for next-generation photocatalytic and photovoltaic devices of high solar light utilization efficiency.

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Section: Time-dependent Density Functional Theory and Nonadiabatic Molecular Dynamicsmentioning

confidence: 99%

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Wei

Huang

Dai

2019

WIREs Comput Mol Sci

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“…We show how the existing MCTDH ansatz can be transferred to TFD, by combining the second quantization representation (SQR) 45 of MCTDH and the thermal quasi-particle (TQP) representation of TFD 12 . The advantage of our approach is twofold: First, the numerical power of the ML-MCTDH ansatz especially for high-dimensional problems [60][61][62][63][64][65] , can be employed to mitigate the scaling problem at finite temperatures. This is in contrast to ρMCTDH, which has not been formulated in the multilayer framework so far.…”

Section: Introductionmentioning

confidence: 99%

A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature

Fischer,

Saalfrank

2021

Preprint

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We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave-function perspective. Our approach is based on the formal equivalence of bosonic many-body theory at zero temperature with doubled number of degrees of freedom and the thermal quasi-particle representation of bosonic thermofield dynamics (TFD). This equivalence allows for a transfer of bosonic many-body MCTDH as introduced by Wang and Thoss to the finite temperature framework of thermal quasi-particle TFD. As an application, we study temperature effects on the ultrafast internal conversion dynamics in pyrazine. We show, that finite temperature effects can be efficiently accounted for in the construction of multilayer expansions of thermofield states in the framework presented herein. Further, we find our results to agree well with existing studies on the pyrazine model based on the ρMCTDH method.

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“…Similar considerations apply to time-dependent density matrix renormalization group (tDMRG) approaches [59][60][61][62] and multiconfiguration time-dependent Hartree-Fock. [63][64][65][66][67][68][69] Promising recent advances combine some of these ideas with auxiliary master equation approaches, allowing for calculations with~10-20 auxiliary lead sites. [70][71][72] The hierarchical equation of motion (HEOM) method [73][74][75] offers an alternative numerically exact scheme that is efficient for regimes in which the coupling-to-temperature ratio Γ/k B T is small.…”

Section: Introductionmentioning

confidence: 99%

Lead geometry and transport statistics in molecular junctions

Ridley

Gull

Cohen

2019

The Journal of Chemical Physics

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We present a numerically exact study of charge transport and its fluctuations through a molecular junction driven out of equilibrium by a bias voltage, using the Inchworm quantum Monte Carlo (iQMC) method.After showing how the technique can be used to address any lead geometry, we concentrate on one dimensional chains as an example. The finite bandwidth of the leads is shown to affect transport properties in ways that cannot be fully captured by quantum master equations: in particular, we reveal an interactioninduced broadening of transport channels that is visible at all voltages, and show how fluctuations of the current are a more sensitive probe of this effect than the mean current.

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A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature

Cited by 25 publications

References 119 publications

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature

Lead geometry and transport statistics in molecular junctions

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