Master equation based steady-state cluster perturbation theory

Nuss, M. C.; Dorn, Gerhard; Dorda, Antonius; Linden, Wolfgang von der; Arrigoni, Enrico

doi:10.1103/physrevb.92.125128

Cited by 7 publications

(9 citation statements)

References 134 publications

(179 reference statements)

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“…Alternatively, one can try and compute the self-energy (most nonequilibrium quantities of interest follow from Dyson's equation) for the correlated sites based on finite clusters consisting of the central region plus a small number N r of reservoir sites. This is done in nonequilibrium cluster perturbation theory 18,19 , whose accuracy increases with increasing N r . A generalization of this idea is the nonequilibrium variational cluster approach, [20][21][22] , where single-particle parameters of the model are optimized self-consistently, which allows for the adjustment of the self-energy to the nonequilibrium situation.…”

Section: Introductionmentioning

confidence: 99%

“…Since the reservoirs are infinite, they act as dissipators and the system in most cases reaches a nonequilibrium steady state in which a particle and/or heat current flows across the central region 2 .There are several approaches to treat such systems numerically [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51]. Some of them start out from the situation in which the central region and the reservoirs are decoupled, which allows the individual systems to be treated exactly [56][57][58][59][60][61]. There are different schemes to include the missing coupling between the reservoirs and the central region.…”

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confidence: 99%

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Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

et al. 2017

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We present a general scheme to map correlated nonequilibrium quantum impurity problems onto an auxiliary open quantum system of small size. The infinite fermionic reservoirs of the original system are thereby replaced by a small number NB of noninteracting auxiliary bath sites whose dynamics is described by a Lindblad equation. Due to the presence of the intermediate bath sites, the overall dynamics acting on the impurity site is non-Markovian.With the help of an optimization scheme for the auxiliary Lindblad parameters, an accurate mapping is achieved, which becomes exponentially exact upon increasing NB. The basic idea for this scheme was presented previously in the context of nonequilibrium dynamical mean field theory. In successive works on improved manybody solution strategies for the auxiliary Lindblad equation, such as Lanczos exact diagonalization or matrix product states, we applied the approach to study the nonequilibrium Kondo regime.In the present paper, we address in detail the mapping procedure itself, rather than the manybody solution. In particular, we investigate the effects of the geometry of the auxiliary system on the accuracy of the mapping for given NB. Specifically, we present a detailed convergence study for five different geometries which, besides being of practical utility, reveals important insights into the underlying mechanisms of the mapping. For setups with onsite or nearest-neighbor Lindblad parameters we find that a representation adopting two separate bath chains is by far more accurate with respect to other choices based on a single chain or a commonly used star geometry. A significant improvement is obtained by allowing for long-ranged and complex Lindblad parameters. These results can be of great value when studying Lindblad-type approaches to correlated systems.

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Section: Introductionmentioning

confidence: 99%

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confidence: 99%

Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

et al. 2017

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“…At V g = 0.6 eV the HOMO level gets depleted and therefore the particle sector changes. We expect that using more sophisticated non-equilibrium approaches like the ME+CPT calculation [20] the drastic change at V g = 0.6 eV should disappear. The conductance at V b = V g = 0 of 0.86 G 0 is higher than the result obtained with LDA even though the HOMO is shifted down in energy and has less spectral weight.…”

Section: Many-body Effects In the Pt-bdt-pt Systemmentioning

confidence: 99%

“…A more sophisticated but numerically challenging technique for calculating transport properties is the combination of DFT with GW [15,16,17]. DFT can also be used in combination with the dynamical mean field theory (DMFT) [18], with ME [19] if the system is in the weak coupling regime or even with ME+CPT [20].…”

Section: Introductionmentioning

confidence: 99%

First-principles molecular transport calculation for the benzenedithiolate molecule

et al. 2017

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A first-principles approach based on density functional theory and non-equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including manybody effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.

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“…The resulting open quantum system is described by a Lindblad equation. Its parameters are, however, not taken from a Born-Markov approximation [56][57][58] but are used as fit parameters to optimally reproduce the physical hybridization function…”

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confidence: 99%

Thermoelectric properties of a strongly correlated layer

et al. 2017

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In this paper we investigate the effect of strong electronic interactions on the thermoelectric properties of a simple generic system, consisting of a single correlated layer sandwiched between two metallic leads. Results will be given for the linear response regime as well as beyond, for which a full nonequilibrium many-body calculation is performed, based on nonequilibrium dynamical mean-field theory (DMFT). As impurity solver we use the auxiliary master equation approach, which addresses the impurity problem within a finite auxiliary system consisting of a correlated impurity, a small number of uncorrelated bath sites and Markovian environments. For the linear response regime, results will be presented for the Seebeck coefficient, the electrical conductance and the electronic contribution to the thermal conductance. Beyond linear response, i.e. for finite differences in the temperatures and/or the bias voltages in the leads, we study the dependence of the current on various model parameters, such as gate voltage and Hubbard interaction of the central layer. We will give a detailed parameter study as far as the thermoelectric efficiency is concerned. We find that strong correlations can indeed increase the thermopower of the device. In addition, some general theoretical requirements for an efficient thermoelectric device will be given.

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Master equation based steady-state cluster perturbation theory

Cited by 7 publications

References 134 publications

Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

Optimized auxiliary representation of non-Markovian impurity problems by a Lindblad equation

First-principles molecular transport calculation for the benzenedithiolate molecule

Thermoelectric properties of a strongly correlated layer

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