Nonequilibrium quantum transport in fully interacting single-molecule junctions

Ness, H.; Dash, L. K.

doi:10.1103/physrevb.84.235428

Cited by 30 publications

(55 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the purpose of the present section, we then use the NEGF approach as the calculations are more straightforward in the non-interacting case. We also note that the NEGF formalism permits us to include local interaction in the central region in a compact and self-consistent scheme, as we have done in [22,[61][62][63][64][65][66][67].…”

Section: An Examplementioning

confidence: 99%

Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems

Ness

2017

Entropy

View full text Add to dashboard Cite

Abstract:We consider the generic model of a finite-size quantum electron system connected to two (temperature and particle) reservoirs. The quantum open system is driven out of equilibrium by the presence of both potential temperature and chemical differences between the two reservoirs. The nonequilibrium (NE) thermodynamical properties of such a quantum open system are studied for the steady state regime. In such a regime, the corresponding NE density matrix is built on the so-called generalised Gibbs ensembles. From different expressions of the NE density matrix, we can identify the terms related to the entropy production in the system. We show, for a simple model, that the entropy production rate is always a positive quantity. Alternative expressions for the entropy production are also obtained from the Gibbs-von Neumann conventional formula and discussed in detail. Our results corroborate and expand earlier works found in the literature.

show abstract

Section: An Examplementioning

confidence: 99%

Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems

Ness

2017

Entropy

View full text Add to dashboard Cite

show abstract

“…In Refs. [73,74], we showed that for a finite applied bias V the steady-state current I L (V ) flowing through the left LC interface is given by:…”

Section: General Theory For Quantum Transportmentioning

confidence: 99%

“…In a recent paper we derived a general expression for the current in nano-scale junctions with interaction present everywhere in the system 73 . With such a formalism, we can calculate the transport properties in those systems where the interaction is present everywhere.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Nonequilibrium transport with self-consistent renormalized contacts for a single-molecule nanodevice with electron-vibron interaction

Ness

Dash

2012

Phys. Rev. B

Self Cite

View full text Add to dashboard Cite

We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B 84, 235428 (2011)]. We consider a model singlemolecule nanojunction in the presence of two kinds of electron-vibron interactions. In terms of electron density matrix, one interaction is diagonal in the central region and the second is offdiagonal in between the central region and the left electrode. We use a non-equilibrium Green's function technique to calculate the system's properties in a self-consistent manner. The interaction self-energies are calculated at the Hartree-Fock level in the central region and at the Hartree level for the crossing interaction. Our calculations are performed for different transport regimes ranging from the far off-resonance to the quasi-resonant regime, and for a wide range of parameters. They show that a non-equilibrium (i.e. bias dependent) static (i.e. energy independent) renormalisation is obtained for the nominal hopping matrix element between the left electrode and the central region. Such a renormalisation is highly non-linear and non-monotonic with the applied bias, however it always lead to a reduction of the current, and also affects the resonances in the conductance. Furthermore, we show that the relationship between the non-equilibrium charge susceptibility and dynamical conductance still holds even in the presence of crossing interaction. I. INTROThe theory of quantum transport in nano-scale devices has evolved rapidly over the past decade, as advances in experimental techniques have made it possible to probe transport properties (at different temperatures) down to the single-molecule scale. Furthermore simultaneous measurement of charge and heat transport through single molecules is now also possible 1 . The development of accurate theoretical methods for the description of quantum transport at the single-molecule level is essential for continued progress in a number of areas including molecular electronics, spintronics, and thermoelectrics.One of the longstanding problems of quantum charge transport is the establishment of a theoretical framework which allows for quantitatively accurate predictions of conductance from first principles. The need for methods going beyond the standard approach based on density functional theory combined with Landauer-like elastic scattering 2-12 has been clear for a number of years. It is only recently that more advanced methods to treat electronic interaction have appeared, for example those based on the many-body GW approximation 13-15 . Alternative frameworks to deal with the steady-state or timedependent transport are given by many-body perturbation theory based on the non-equilibrium (NE) Green's function (GF) formalism: in these approaches, the interactions and (initial) correlations are taken into account by using conserving approximations for the many-body self-energy [16][17][18][19][20][21][22][23][24][25] . Other kinds of interactions, e.g. electron-vibron coupling, also play an impo...

show abstract

“…Unfortunately, the techniques developed to deal with SR interactions are not directly exportable to study LR ones. 15 The difficulty stems from the impracticability of combining many-body methods with embedding techniques, hence reducing the problem to the evaluation of the Green's function of a finite and interacting open system. 16,17 Recently Elste and coworkers 18 approached the problem using the rate equations (REs) method in the IRLM with Luttinger liquid leads.…”

Section: Introductionmentioning

confidence: 99%

Interacting resonant-level model with long-range interactions: Fast screening and suppression of the zero-bias conductance

2012

View full text Add to dashboard Cite

The effects of long-range interactions in quantum transport are still largely unexplored, mainly due to the difficulty of devising efficient embedding schemes. In this work we present a substantial progress in the interacting resonant level model by reducing the problem to the solution of Kadanoff-Baym-like equations with a correlated embedding self-energy. The method allows us to deal with short-and long-range interactions and is applicable from the transient to the steady-state regime. Furthermore, memory effects are consistently incorporated and the results are not plagued by negative densities or nonconservation of the electric charge. We employ the method to calculate densities and currents with long-range interactions appropriate to low-dimensional leads, and show the occurrence of a jamming effect, which drastically reduces the screening time and suppresses the zero-bias conductance. None of these effects are captured by short-range model interactions.

show abstract

Nonequilibrium quantum transport in fully interacting single-molecule junctions

Cited by 30 publications

References 37 publications

Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems

Nonequilibrium Thermodynamics and Steady State Density Matrix for Quantum Open Systems

Nonequilibrium transport with self-consistent renormalized contacts for a single-molecule nanodevice with electron-vibron interaction

Interacting resonant-level model with long-range interactions: Fast screening and suppression of the zero-bias conductance

Contact Info

Product

Resources

About