arXiv subjects

Dvira Segal

Publications and source records attributed to Dvira Segal.

At least 55 records · Page 3Linked to original sources

arXiv2022

Simulations of Heat Transport in Single-Molecule Junctions: Investigations of the Thermal Diode Effect

With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering a single-molecule gold-alkanedithiol-gold junction, we first focus on aspects of method development and compare two techniques for calculating thermal conductance: (i) The Reverse Nonequilibrium MD (RNEMD) method, where heat is inputted and extracted at a constant rate from opposite metals. In this case, the thermal conductance is calculated from the nonequilibrium temperature profile that is created on the junction. (ii) The Approach-to-Equilibrium MD (AEMD) method, with the thermal conductance of the junction obtained from the equilibration dynamics of the metals. In both methods, simulations of alkane chains of growing size display an approximate length-independence of the thermal conductance, with calculated values matching computational and experimental studies. The RNEMD and AEMD methods offer different insights on thermal transport, and we discuss their relative benefits and shortcomings. Assessing the potential application of molecular junctions as thermal diodes, the alkane junctions are made spatially asymmetric by modifying their contact regions with the bulk, either by using distinct endgroups or by replacing one of the Au contacts by Ag. Anharmonicity is built into the system within the molecular force-field. Using the RNEMD method, we show that, while the temperature profile strongly varies (compared to the gold-alkanedithiol-gold junctions) due to these structural modifications, the thermal diode effect is inconsequential in these systems -- unless one goes to very large thermal biases. This finding suggests that one should seek molecules with considerable internal anharmonic effects for developing nonlinear thermal devices.

cond-mat.mes-hall↗

arXiv2022

Simulating time evolution on distributed quantum computers

We study a variation of the Trotter-Suzuki decomposition, in which a Hamiltonian exponential is approximated by an ordered product of two-qubit operator exponentials such that the Trotter step size is enhanced for a small number of terms. Such decomposition directly reflects hardware constraints of distributed quantum computers, where operations on monolithic quantum devices are fast compared to entanglement distribution across separate nodes using interconnects. We simulate non-equilibrium dynamics of transverse-field Ising and XY spin chain models and investigate the impact of locally increased Trotter step sizes that are associated with an increasingly sparse use of the quantum interconnect. We find that the overall quality of the approximation depends smoothly on the local sparsity and that the proliferation of local errors is slow. As a consequence, we show that fast local operations on monolithic devices can be leveraged to obtain an overall improved result fidelity even on distributed quantum computers where the use of interconnects is costly.

quant-ph↗

arXiv2022

Quantum coherence-control of thermal energy transport: The V model as a case study

Here, we study a minimal model, the three-level V system coupled to two heat baths, and investigate the role of quantum coherences in heat transport in both the transient regime and in the nonequilibrium steady-state. In our model, energy is exchanged between the baths through two parallel pathways, which can be made distinct through the nondegeneracy of excited levels (energy splitting $Δ$) and a control parameter $α$, which adjusts the strength of one of the arms. Using a nonsecular quantum master equation of Redfield form, we succeed in deriving closed-form expressions for the quantum coherences and the heat current in the steady state limit for closely degenerate excited levels. By including three ingredients in our analysis: nonequilibrium baths, nondegeneracy of levels, and asymmetry of pathways, we show that quantum coherences are generated and sustained in the V model in the steady-state limit if three conditions, conjoining thermal and coherent effects are simultaneously met: (i) The two baths are held at different temperatures. (ii) Bath-induced pathways do not interfere destructively. (iii) Thermal rates do not mingle with the control parameter $α$ to destroy interferences through an effective local equilibrium condition. We find that coherences are maximized when the heat current is suppressed. On the other hand, the secular Redfield quantum master equation is shown to fail in a broad range of parameters. Although we mainly focus on analytical results in the steady state limit, numerical simulations reveal that the transient behavior of coherences contrasts the steady-state limit, suggesting that different mechanisms are at play in these two regimes. Enhancing either the lifetime of transient coherences or their magnitude at steady state thus requires the control and optimization of different physical parameters.

quant-ph↗

arXiv2022

Long-Range Charge Transport in Homogeneous and Alternating-Rigidity Chains

We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding Hamiltonian. Thermal effects in the form of electron decoherence and inelastic scatterings are incorporated with the Landauer-Büttiker probe method. In short chains of up to 10 units we observe the crossover between coherent (tunneling, ballistic) motion and thermally-assisted conduction, with thermal effects enhancing the current beyond the quantum coherent limit. We further show that unconventional (non monotonic with size) transport behavior emerges when monomer-to-monomer electronic coupling is made large. In long chains, we identify a different behavior, with thermal effects suppressing the conductance below the coherent-ballistic limit. With the goal to identify a minimal model for molecular chains displaying unconventional and effective long-range transport, we simulate a modular polymer with alternating regions of high and low rigidity. Simulations show that, surprisingly, while charge correlations are significantly affected by structuring environmental conditions, reflecting charge delocalization, the electrical resistance displays an averaging effect, and it is not sensitive to this patterning. We conclude by arguing that efficient long-range charge transport requires engineering both internal electronic parameters and environmental conditions.

cond-mat.mes-hall↗

arXiv2022

Quantum Thermal Transport Beyond Second Order with the Reaction Coordinate Mapping

Standard quantum master equation techniques such as the Redfield or Lindblad equations are perturbative to second order in the microscopic system-reservoir coupling parameter $λ$. As a result, characteristics of dissipative systems, which are beyond second order in $λ$, are not captured by such tools. Moreover, if the leading order in the studied effect is higher-than-quadratic in $λ$, a second-order description fundamentally fails, even at weak coupling. Here, using the reaction coordinate (RC) quantum master equation framework, we are able to investigate and classify higher-than-second order transport mechanisms. This technique, which relies on the redefinition of the system-environment boundary, allows for the effects of system-bath coupling to be included to high orders. We study steady-state heat current beyond second-order in two models: The generalized spin-boson model with non-commuting system-bath operators and a three-level ladder system. In the latter model heat enters in one transition and it is extracted from a different one. Crucially, we identify two transport pathways: (i) System's current, where heat conduction is mediated by transitions in the system, with the heat current scaling as $j_q \propto λ^2$ to lowest order in $λ$. (ii) Inter-bath current, with the thermal baths directly exchanging energy between them, facilitated by the bridging quantum system. To the lowest order in $λ$, this current scales as $j_q \propto λ^4$. These mechanisms are uncovered and examined using numerical and analytical tools. We contend that the RC mapping brings, already at the level of the mapped Hamiltonian, much insights on transport characteristics.

quant-ph↗

arXiv2022

Absence and recovery of cost-precision tradeoff relations in quantum transport

The operation of many classical and quantum systems in nonequilibrium steady state is constrained by cost-precision (dissipation-fluctuation) tradeoff relations, delineated by the thermodynamic uncertainty relation (TUR). However, coherent quantum electronic nanojunctions can escape such a constraint, showing finite charge current and nonzero entropic cost with vanishing current fluctuations. Here, we analyze the absence, and restoration, of cost-precision tradeoff relations in fermionic nanojunctions under different affinities: voltage and temperature biases. With analytic work and simulations, we show that both charge and energy currents can display the absence of cost-precision tradeoff if we engineer the transmission probability as a boxcar function -- with a perfect transmission and hard energy cutoffs. Specifically for charge current under voltage bias, the standard TUR may be immediately violated as we depart from equilibrium, and it is exponentially suppressed with increased voltage. However, beyond idealized, hard-cutoff energy-filtered transmission functions, we show that realistic models with soft cutoffs or imperfect transmission functions follow cost-precision tradeoffs, and eventually recover the standard TUR sufficiently far from equilibrium. The existence of cost-precision tradeoff relations is thus suggested as a generic feature of realistic nonequilibrium quantum transport junctions.

cond-mat.mes-hall↗

arXiv2021

Capturing non-Markovian dynamics with the reaction coordinate method

The reaction coordinate (RC) technique is emerging as a significant tool in the study of quantum dissipative dynamics and quantum thermodynamics. With the objective to further establish this tool, here we explore to what extent the method can capture non-Markovian dynamics of open quantum systems. As a case study, we focus on the pure decoherence model of a spin coupled to a harmonic reservoir. We compare the spin dynamics and measures for non-Markovianity from the exact analytical solution to simulations based on the RC method at the level of a second order quantum master equation. We find that the RC method can quantitatively capture non-Markovian effects at strong system-bath coupling and for structured baths. This is rationalized by the fact that the collective RC bath mode, which is made part of the system, maintains system-bath correlations. Lastly, we apply our RC method and study the spin-boson model in the non-Markovian regime.

quant-ph↗

arXiv2021

Strong system-bath coupling reshapes characteristics of quantum thermal machines

We study the performance of quantum absorption refrigerators, paradigmatic autonomous quantum thermal machines, and reveal central impacts of strong couplings between the working system and the thermal baths. Using the reaction coordinate quantum master equation method, which treats system-bath interactions beyond weak coupling, we discover that reshaping of the window of performance is a central outcome of strong system-bath couplings. This alteration of the cooling window stems from the dominant role of parameter renormalization at strong couplings. We further show that strong coupling admits direct transport pathways between the thermal reservoirs. Such beyond-second-order transport mechanisms are typically detrimental to the performance of quantum thermal machines. Our study reveals that it is inadequate to claim for either a suppression or an enhancement of the cooling performance at strong coupling when analyzed against a single parameter and in a limited domain. Rather, a comprehensive approach should be adopted so as to uncover the reshaping of the operation window.

quant-ph↗

arXiv2021

Bounds on fluctuations for ensembles of quantum thermal machines

We study universal aspects of fluctuations in an ensemble of noninteracting continuous quantum thermal machines in the steady state limit. Considering an individual machine, such as a refrigerator, in which relative fluctuations (and high order cumulants) of the cooling heat current to the absorbed heat current, $η^{(n)}$, are upper-bounded, $η^{(n)}\leq η_C^n$ with $n\geq 2$ and $η_C$ the Carnot efficiency, we prove that an {\it ensemble} of $N$ distinct machines similarly satisfies this upper bound on the relative fluctuations of the ensemble, $η_N^{(n)}\leq η_C^n$. For an ensemble of distinct quantum {\it refrigerators} with components operating in the tight coupling limit we further prove the existence of a {\it lower bound} on $η_N^{(n)}$ in specific cases, exemplified on three-level quantum absorption refrigerators and resonant-energy thermoelectric junctions. Beyond special cases, the existence of a lower bound on $η_N^{(2)}$ for an ensemble of quantum refrigerators is demonstrated by numerical simulations.

cond-mat.stat-mech↗

arXiv2021

Optimal control of quantum thermal machines using machine learning

Identifying optimal thermodynamical processes has been the essence of thermodynamics since its inception. Here, we show that differentiable programming (DP), a machine learning (ML) tool, can be employed to optimize finite-time thermodynamical processes in a quantum thermal machine. We consider the paradigmatic quantum Otto engine with a time-dependent harmonic oscillator as its working fluid, and build upon shortcut-to-adiabaticity (STA) protocols. We formulate the STA driving protocol as a constrained optimization task and apply DP to find optimal driving profiles for an appropriate figure of merit. Our ML scheme discovers profiles for the compression and expansion strokes that are superior to previously-suggested protocols. Moreover, using our ML algorithm we show that a previously-employed, intuitive energetic cost of the STA driving suffers from a fundamental flaw, which we resolve with an alternative construction for the cost function. Our method and results demonstrate that ML is beneficial both for solving hard-constrained quantum control problems and for devising and assessing their theoretical groundwork.

quant-ph↗

arXiv2021

Quantum flicker noise in atomic and molecular junctions

We report on a quantum form of electronic flicker noise in nanoscale conductors that contains valuable information on quantum transport. This noise is experimentally identified in atomic and molecular junctions, and theoretically analyzed by considering quantum interference due to fluctuating scatterers. Using conductance, shot noise, and flicker noise measurements, we show that the revealed quantum flicker noise uniquely depends on the distribution of transmission channels, a key characteristic of quantum conductors. This dependence opens the door for the application of flicker noise as a diagnostic probe for fundamental properties of quantum conductors and many-body quantum effects, a role that up to now has been performed by the experimentally less-accessible shot noise.

cond-mat.mes-hall↗

arXiv2021

Periodically-driven quantum thermal machines from warming up to limit cycle

Theoretical treatments of periodically-driven quantum thermal machines (PD-QTMs) are largely focused on the limit-cycle stage of operation characterized by a periodic state of the system. Yet, this regime is not immediately accessible for experimental verification. Here, we present a general thermodynamic framework that can handle the performance of PD-QTMs both before and during the limit-cycle stage of operation. It is achieved by observing that periodicity may break down at the ensemble average level, even in the limit-cycle phase. With this observation, and using conventional thermodynamic expressions for work and heat, we find that a complete description of the first law of thermodynamics for PD-QTMs requires a new contribution, which vanishes only in the limit-cycle phase under rather weak system-bath couplings. Significantly, this contribution is substantial at strong couplings even at limit cycle, thus largely affecting the behavior of the thermodynamic efficiency. We demonstrate our framework by simulating a quantum Otto engine building upon a driven resonant level model. Our results provide new insights towards a complete description of PD-QTMs, from turn-on to the limit-cycle stage and, particularly, shed light on the development of quantum thermodynamics at strong coupling.

quant-ph↗

arXiv2021

Boosting quantum battery performance by structure engineering

Quantum coherences, correlations and collective effects can be harnessed to the advantage of quantum batteries. Here, we introduce a feasible structure engineering scheme that is applicable to spin-based open quantum batteries. Our scheme, which builds solely upon a modulation of spin energy gaps, allows engineered quantum batteries to exploit spin-spin correlations for mitigating environment-induced aging. As a result of this advantage, an engineered quantum battery can preserve relatively more energy as compared with its non-engineered counterpart over the course of the storage phase. Particularly, the excess in stored energy is independent of system size. This implies a scale-invariant passive protection strategy, which we demonstrate on an engineered quantum battery with staggered spin energy gaps. Our findings establish structure engineering as a useful route for advancing quantum batteries, and bring new perspectives on efficient quantum battery designs.

quant-ph↗

arXiv2021

Universal Bounds on Fluctuations in Continuous Thermal Machines

We study bounds on ratios of fluctuations in steady-state time-reversal heat engines controlled by multi affinities. In the linear response regime, we prove that the relative fluctuations (precision) of the output current (power) is always lower-bounded by the relative fluctuations of the input current (heat current absorbed from the hot bath). As a consequence, the ratio between the fluctuations of the output and input currents are bounded both from above and below, where the lower (upper) bound is determined by the square of the averaged efficiency (square of the Carnot efficiency) of the engine. The saturation of the lower bound is achieved in the tight-coupling limit when the determinant of the Onsager response matrix vanishes. Our analysis can be applied to different operational regimes, including engines, refrigerators, and heat pumps. We illustrate our findings in two types of continuous engines: two-terminal coherent thermoelectric junctions and three-terminal quantum absorption refrigerators. Numerical simulations in the far-from-equilibrium regime suggest that these bounds apply more broadly, beyond linear response.

cond-mat.stat-mech↗

arXiv2021

Strong coupling effects in quantum thermal transport with the reaction coordinate method

We present a semi-analytical approach for studying quantum thermal energy transport beyond the weak system-bath coupling regime. Our treatment, which results in a renormalized, effective Hamiltonian model is based on the reaction coordinate method. In our technique, applied to the nonequilibrium spin-boson model, a collective coordinate is extracted from each environment and added into the system to construct an enlarged system. After performing additional Hamiltonian's truncation and transformation, we attain an effective two-level system with renormalized parameters, which is weakly coupled to its environments, thus can be simulated using a perturbative Markovian quantum master equation approach. We compare the heat current characteristics in our method to other techniques, and demonstrate that we properly capture strong system-bath signatures such as the turnover behavior of the heat current as a function of system-bath coupling strength. We further investigate the thermal diode effect and demonstrate that strong couplings moderately improve the rectification ratio relative to the weak coupling limit. The effective Hamiltonian method that we developed here offers fundamental insight into the strong coupling behavior, and is computationally economic. Applications of the method towards studying quantum thermal machines are anticipated.

quant-ph↗

arXiv2021

Harmonic chains and the thermal diode effect

Harmonic oscillator chains connecting two harmonic reservoirs at different constant temperatures cannot act as thermal diodes, irrespective of structural asymmetry. However, here we prove that perfectly harmonic junctions can rectify heat once the reservoirs (described by white Langevin noise) are placed under temperature gradients, which are asymmetric at the two sides, an effect that we term "temperature-gradient harmonic oscillator diodes". This nonlinear diode effect results from the additional constraint -- the imposed thermal gradient at the boundaries. We demonstrate the rectification behavior based on the exact analytical formulation of steady state heat transport in harmonic systems coupled to Langevin baths, which can describe quantum and classical transport, both regimes realizing the diode effect under the involved boundary conditions. Our study shows that asymmetric harmonic systems, such as room-temperature hydrocarbon molecules with varying side groups and end groups, or a linear lattice of trapped ions may rectify heat by going beyond simple boundary conditions.

quant-ph↗

arXiv2020

Hamiltonian Transformability, Fast Adiabatic Dynamics and Hidden Adiabaticity

We prove the existence of a unitary transformation that enables two arbitrarily given Hamiltonians in the same Hilbert space to be transformed into one another. The result is straightforward yet, for example, it lays the foundation to implementing or mimicking dynamics with the most controllable Hamiltonian. As a promising application, this existence theorem allows for a rapidly evolving realization of adiabatic quantum computation by transforming a Hamiltonian where dynamics is in the adiabatic regime into a rapidly evolving one. We illustrate the theorem with examples.

quant-ph↗

arXiv2020

Coherences and the thermodynamic uncertainty relation: Insights from quantum absorption refrigerators

The thermodynamic uncertainty relation, originally derived for classical Markov-jump processes, provides a trade-off relation between precision and dissipation, deepening our understanding of the performance of quantum thermal machines. Here, we examine the interplay of quantum system coherences and heat current fluctuations on the validity of the thermodynamics uncertainty relation in the quantum regime. To achieve the current statistics, we perform a full counting statistics simulation of the Redfield quantum master equation. We focus on steady-state quantum absorption refrigerators where nonzero coherence between eigenstates can either suppress or enhance the cooling power, compared with the incoherent limit. In either scenario, we find enhanced relative noise of the cooling power (standard deviation of the power over the mean) in the presence of system coherence, thereby corroborating the thermodynamic uncertainty relation. Our results indicate that fluctuations necessitate consideration when assessing the performance of quantum coherent thermal machines.

cond-mat.stat-mech↗