Bounds on nonequilibrium fluctuations for asymmetrically driven quantum Otto engines.

For a four-stroke asymmetrically driven quantum Otto engine with working medium modeled by a single qubit, we study the bounds on nonequilibrium fluctuations of work and heat. We find strict relations between the fluctuations of work and individual heat for hot and cold reservoirs in arbitrary operational regimes. Focusing on the engine regime, we show that the ratio of nonequilibrium fluctuations of output work to input heat from the hot reservoir is both upper and lower bounded. As a consequence, we establish a hierarchical relation between the relative fluctuations of work and heat for both cold and hot reservoirs and further make a connection with the thermodynamic uncertainty relations. We discuss the fate of these bounds also in the refrigerator regime. The reported bounds, for such asymmetrically driven engines, emerge once both the time-forward and the corresponding reverse cycles of the engine are considered on an equal footing. We also extend our study and report bounds for a parametrically driven harmonic oscillator Otto engine.

Precision bound and optimal control in periodically modulated continuous quantum thermal machines.

We use Floquet formalism to study fluctuations in periodically modulated continuous quantum thermal machines. We present a generic theory for such machines, followed by specific examples of sinusoidal, optimal, and circular modulations, respectively. The thermodynamic uncertainty relations (TUR) hold for all modulations considered. Interestingly, in the case of sinusoidal modulation, the TUR ratio assumes a minimum at the heat engine to refrigerator transition point, while the chopped random basis optimization protocol allows us to keep the ratio small for a wide range of modulation frequencies. Furthermore, our numerical analysis suggests that TUR can show signatures of heat engine to refrigerator transition, for more generic modulation schemes. We also study bounds in fluctuations in the efficiencies of such machines; our results indicate that fluctuations in efficiencies are bounded from above for a refrigerator and from below for an engine. Overall, this study emphasizes the crucial role played by different modulation schemes in designing practical quantum thermal machines.

Universal Subdiffusive Behavior at Band Edges from Transfer Matrix Exceptional Points.

We discover a deep connection between parity-time symmetric optical systems and quantum transport in one-dimensional fermionic chains in a two-terminal open system setting. The spectrum of one dimensional tight-binding chain with periodic on-site potential can be obtained by casting the problem in terms of 2×2 transfer matrices. We find that these non-Hermitian matrices have a symmetry exactly analogous to the parity-time symmetry of balanced-gain-loss optical systems, and hence show analogous transitions across exceptional points. We show that the exceptional points of the transfer matrix of a unit cell correspond to the band edges of the spectrum. When connected to two zero temperature baths at two ends, this consequently leads to subdiffusive scaling of conductance with system size, with an exponent 2, if the chemical potential of the baths are equal to the band edges. We further demonstrate the existence of a dissipative quantum phase transition as the chemical potential is tuned across any band edge. Remarkably, this feature is analogous to transition across a mobility edge in quasiperiodic systems. This behavior is universal, irrespective of the details of the periodic potential and the number of bands of the underlying lattice. It, however, has no analog in absence of the baths.

Full statistics of nonequilibrium heat and work for many-body quantum Otto engines and universal bounds: A nonequilibrium Green's function approach.

We consider a generic four-stroke quantum Otto engine consisting of two unitary and two thermalization strokes with an arbitrary many-body working medium. Using the Schwinger-Keldysh nonequilibrium Green's function formalism, we provide an analytical expression for the cumulant generating function corresponding to the joint probability distribution of nonequilibrium work and heat. The obtained result is valid up to the second order of the external driving amplitude. We then focus on the linear response limit and obtained Onsager's transport coefficients for the generic Otto cycle and show that the traditional fluctuation-dissipation relation for the total work is violated in the quantum domain, whereas for heat it is preserved. This leads to remarkable consequences in obtaining universal constraints on heat and work fluctuations for engine and refrigerator regimes of the Otto cycle and further allows us to make connections to the thermodynamic uncertainty relations. These findings are illustrated using a paradigmatic model that can be feasibly implemented in experiments.

Universal bounds on cooling power and cooling efficiency for autonomous absorption refrigerators.

For steady-state autonomous absorption refrigerators operating in the linear response regime, we show that there exists a hierarchy between the relative fluctuation of currents for cold, hot, and work terminals. Our proof requires the Onsager reciprocity relation along with the refrigeration condition that sets the direction of the mean currents for each terminal. As a consequence, the universal bounds on the mean cooling power, obtained following the thermodynamic uncertainty relations, follow a hierarchy. Interestingly, within this hierarchy, the tightest bound is given in terms of the work current fluctuation. Furthermore, the relative uncertainty hierarchy introduces a bound on cooling efficiency that is tighter than the bound obtained from the thermodynamic uncertainty relations. Interestingly, all of these bounds saturate in the tight-coupling limit. We test the validity of our results for two paradigmatic absorption refrigerator models: (i) a four-level working fluid and (ii) a two-level working fluid, operating in the weak (additive) and strong (multiplicative) system-bath interaction regimes, respectively.

Bounds on fluctuations for machines with broken time-reversal symmetry: A linear response study.

For a generic class of machines with broken time-reversal symmetry we show that in the linear response regime the relative fluctuation of the sum of output currents for time-forward and time-reversed processes is always lower bounded by the corresponding relative fluctuation of the sum of input currents. This bound is received when the same operating condition, for example, engine, refrigerator, or pump, is imposed on both the forward and the reversed processes. As a consequence, universal upper and lower bounds for the ratio between fluctuations of output and input current are obtained. Furthermore, we establish an important connection between our results and the recently obtained generalized thermodynamic uncertainty relations for time-reversal symmetry-broken systems. We illustrate these findings for two different types of machines: (1) a steady-state three-terminal quantum thermoelectric setup in presence of an external magnetic field and (2) a periodically driven classical Brownian heat engine.

Subdiffusive Phases in Open Clean Long-Range Systems.

We show that a one-dimensional ordered fermionic lattice system with power-law-decaying hopping, when connected to two baths at its two ends with different chemical potentials at zero temperature, features two phases showing subdiffusive scaling of conductance with system size. These phases have no analogues in the isolated system (i.e., in absence of the baths) where the transport is perfectly ballistic. In the open system scenario, interestingly, there occurs two chemical-potential-driven subdiffusive to ballistic phase transitions at zero temperature. We discuss how these phase transitions, to our knowledge, are different from all the known nonequilibrium quantum phase transitions. We provide a clear understanding of the microscopic origin of these phases and argue that the subdiffusive phases are robust against the presence of arbitrary number-conserving many-body interactions in the system. These phases showing subdiffusive scaling of conductance with system size in a two-terminal setup are therefore universal properties of all ordered one-dimensional number-conserving fermionic systems with power-law-decaying hopping at zero temperature.

Universal Bounds on Fluctuations in Continuous Thermal Machines.

We study bounds on ratios of fluctuations in steady-state time-reversal energy conversion devices. 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.

Bounds on fluctuations for finite-time quantum Otto cycle.

For quantum Otto engine driven quasistatically, we provide exact full statistics of heat and work for a class of working fluids that follow a scale-invariant energy eigenspectra under driving. Equipped with the full statistics we go on to derive a universal expression for the ratio of nth cumulant of output work and input heat in terms of the mean Otto efficiency. Furthermore, for nonadiabatic driving of quantum Otto engine with working fluid consisting of either a (i) qubit or (ii) a harmonic oscillator, we show that the relative fluctuation of output work is always greater than the corresponding relative fluctuation of input heat absorbed from the hot bath. As a result, the ratio between the work fluctuation and the input heat fluctuation receives a lower bound in terms of the square value of the average efficiency of the engine. The saturation of the lower bound is received in the quasistatic limit of the engine.

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.

Thermodynamic uncertainty relation for energy transport in a transient regime: A model study.

We investigate a transient version of the recently discovered thermodynamic uncertainty relation (TUR) which provides a precision-cost trade-off relation for certain out-of-equilibrium thermodynamic observables in terms of net entropy production. We explore this relation in the context of energy transport in a bipartite setting for three exactly solvable toy model systems (two coupled harmonic oscillators, two coupled qubits, and a hybrid coupled oscillator-qubit system) and analyze the role played by the underlying statistics of the transport carriers in the TUR. Interestingly, for all these models, depending on the statistics, the TUR ratio can be expressed as a sum or a difference of a universal term which is always greater than or equal to 2 and a corresponding entropy production term. We find that the generalized version of the TUR, originating from the universal fluctuation symmetry, is always satisfied. However, interestingly, the specialized TUR, a tighter bound, is always satisfied for the coupled harmonic oscillator system obeying Bose-Einstein statistics. Whereas, for both the coupled qubit, obeying Fermi-like statistics, and the hybrid qubit-oscillator system with mixed Fermi-Bose statistics, violation of the tighter bound is observed in certain parameter regimes. We have provided conditions for such violations. We also provide a rigorous proof following the nonequilibrium Green's function approach that the tighter bound is always satisfied in the weak-coupling regime for generic bipartite systems.

On the definitions and simulations of vibrational heat transport in nanojunctions.

Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, and electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here, we focus on thermal junctions with a molecule bridging two solids that are maintained at different temperatures. The classical steady state heat current in this system can be simulated in different ways, either at the interfaces with the solids, which are represented by thermostats, or between atoms within the conducting molecule. We show that while the latter, intramolecular definition feasibly converges to the correct limit, the molecule-thermostat interface definition is more challenging to converge to the correct result. The problem with the interface definition is demonstrated by simulating heat transport in harmonic and anharmonic one-dimensional chains illustrating unphysical effects such as thermal rectification in harmonic junctions.

Quantum entanglement and transport in a non-equilibrium interacting double-dot system: the curious role of degeneracy.

We study quantum entanglement and its relation to transport in a non-equilibrium interacting double dot system connected to electronic baths. The dynamical properties in the non-interacting regime are studied using an exact numerical approach whereas the steady state properties are obtained following the well-known non-equilibrium Green's function (NEGF) approach. By means of mutual information and concurrence we explore the connection between the quantum correlations in the system and the current flowing through the dots. It is observed that entanglement between the dots is heavily influenced by the degeneracy or the lack thereof, of the dot levels. In the non-degenerate case, the concurrence falls sharply when the applied bias crosses a certain critical value. In contrast when the dot energy levels are degenerate, the concurrence reaches a very high asymptotic value of 1/2. When interactions are switched on, the degeneracy is lifted, and once again concurrence falls to zero beyond a critical value of the applied bias. Lastly it is observed that the concurrence can be made to reach almost the value of 1.0 if the chemical potential in both baths are made very large (while keeping the sign the same) provided the dot levels are kept degenerate within the non-interacting limit. A combination of NEGF method, brute-force numerics and asymptotics are employed to corroborate our findings.

Thermodynamic uncertainty relation in thermal transport.

We use the fundamental nonequilibrium steady-state fluctuation symmetry and derive a condition on the validity of the thermodynamic uncertainty relation (TUR) in thermal transport problems, classical and quantum alike. We test this condition and study the breakdown of the TUR in different thermal transport junctions of bosonic and electronic degrees of freedom. We prove that the TUR is valid in harmonic oscillator junctions. In contrast, in the nonequilibrium spin-boson model, which realizes many-body effects, it is satisfied in the Markovian limit, but violations arise as we tune (reduce) the cutoff frequency of the thermal baths, thus observing non-Markovian dynamics. We consider heat transport by noninteracting electrons in a tight-binding chain model. We show that the TUR is feasibly violated by tuning, e.g., the hybridization energy of the chain to the metal leads. These results manifest that the validity of the TUR relies on the statistics of the participating carriers, their interaction, and the nature of their couplings to the macroscopic contacts (metal electrodes and phonon baths).

Path-integral methodology and simulations of quantum thermal transport: Full counting statistics approach.

We develop and test a computational framework to study heat exchange in interacting, nonequilibrium open quantum systems. Our iterative full counting statistics path integral (iFCSPI) approach extends a previously well-established influence functional path integral method, by going beyond reduced system dynamics to provide the cumulant generating function of heat exchange. The method is straightforward; we implement it for the nonequilibrium spin boson model to calculate transient and long-time observables, focusing on the steady-state heat current flowing through the system under a temperature difference. Results are compared to perturbative treatments and demonstrate good agreement in the appropriate limits. The challenge of converging nonequilibrium quantities, currents and high order cumulants, is discussed in detail. The iFCSPI, a numerically exact technique, naturally captures strong system-bath coupling and non-Markovian effects of the environment. As such, it is a promising tool for probing fundamental questions in quantum transport and quantum thermodynamics.

The Anderson impurity model out-of-equilibrium: Assessing the accuracy of simulation techniques with an exact current-occupation relation.

We study the interacting, symmetrically coupled single impurity Anderson model. By employing the nonequilibrium Green's function formalism, we reach an exact relationship between the steady-state charge current flowing through the impurity (dot) and its occupation. We argue that the steady-state current-occupation relation can be used to assess the consistency of simulation techniques and identify spurious transport phenomena. We test this relation in two different model variants: First, we study the Anderson-Holstein model in the strong electron-vibration coupling limit using the polaronic quantum master equation method. We find that the current-occupation relation is violated numerically in standard calculations, with simulations bringing up incorrect transport effects. Using a numerical procedure, we resolve the problem efficiently. Second, we simulate the Anderson model with electron-electron interaction on the dot using a deterministic numerically exact time-evolution scheme. Here, we observe that the current-occupation relation is satisfied in the steady-state limit-even before results converge to the exact limit.

Vibrational Heat Transport in Molecular Junctions.

We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular electronics, thermoelectrics, and nanophononics, and for addressing basic questions in the theory of classical and quantum transport. Calculations show that system size, disorder, structure, dimensionality, internal anharmonicities, contact interaction, and quantum coherent effects are factors that combine to determine the predominant mechanism (ballistic/diffusive), effectiveness (poor/good), and functionality (linear/nonlinear) of thermal conduction at the nanoscale. We review recent experiments and relevant calculations of quantum heat transfer in molecular junctions. We recount the Landauer approach, appropriate for the study of elastic (harmonic) phononic transport, and outline techniques that incorporate molecular anharmonicities. Theoretical methods are described along with examples illustrating the challenge of reaching control over vibrational heat conduction in molecules.

Reconciling perturbative approaches in phonon-assisted transport junctions.

We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a donor-acceptor junction in which electron transfer is coupled to nuclear motion, modeled by a harmonic vibrational mode. This primary mode is further coupled to secondary phonon modes, a thermal bath. Assuming weak electron-phonon coupling but an arbitrary large molecule-metal hybridization, we compute several non-equilibrium transport quantities: the mean phonon number of the primary mode, charge current statistics. We further present scaling relations for the cumulants valid in the large voltage regime. Our analysis illustrates that the non-equilibrium Green's function technique and the quantum master equation method can be worked out consistently, when taking into account corresponding scattering processes.

Thermoelectricity in molecular junctions with harmonic and anharmonic modes.

We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity in transport behavior, we consider two limiting situations: (i) the mode is assumed harmonic, (ii) we truncate the mode spectrum to include only two levels, to represent an anharmonic mode. Based on the cumulant generating functions of the models, we analyze the linear-response and nonlinear performance of these junctions and demonstrate that while the electrical and thermal conductances are sensitive to whether the mode is harmonic/anharmonic, the Seebeck coefficient, the thermoelectric figure-of-merit, and the thermoelectric efficiency beyond linear response, conceal this information.

Efficiency Statistics and Bounds for Systems with Broken Time-Reversal Symmetry.

Universal properties of the statistics of stochastic efficiency for mesoscopic time-reversal symmetry broken energy transducers are revealed in the Gaussian approximation. We also discuss how the second law of thermodynamics restricts the statistics of stochastic efficiency. The tight-coupling limit becomes unfavorable, characterized by an infinitely broad distribution of efficiency at all times, when time-reversal symmetry breaking leads to an asymmetric Onsager response matrix. The underlying physics is demonstrated through the quantum Hall effect and further elaborated in a triple-quantum-dot three-terminal thermoelectric engine.