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The accurate characterisation of energy exchanges between nanoscale quantum systems and their environments is of paramount importance for quantum technologies, and central to quantum thermodynamics. Here, we show that, in order to accurately approximate steady-state heat currents via perturbative master equations, the coupling-induced reorganisation correction to the system's energy must be carefully taken into account. Not doing so, may yield sizeable errors, especially at low, or even moderate temperatures. In particular, we show how a 'reorganised master equation' can produce very accurate estimates for the heat currents when the reorganisation energy is weak and one works with environments with a broad spectrum. Notably, such master equation outperforms its 'non-reorganised' counterpart in the calculation of heat currents, at modelling dynamics, and at correctly capturing equilibration. This is so even if both types of equation are derived to the same order of perturbation theory. Most importantly, working with reorganised master equations does not involve additional complications when compared with alternative approaches. Also, invoking the secular approximation to secure thermodynamic consistency does not compromise their precision., Comment: 8 pages, 3 figures; comments welcome

We propose a three-qubit setup for the implementation of a variety of quantum thermal machines where all heat fluxes and work production can be controlled. An important configuration that can be designed is that of an absorption refrigerator, extracting heat from the coldest reservoir without the need of external work supply. Remarkably, we achieve this regime by using only two-body interactions instead of the widely employed three-body interactions. This configuration could be more easily realised in current experimental setups. We model the open-system dynamics with both a global and a local master equation thermodynamic-consistent approach. Finally, we show how this model can be employed as a heat valve, in which by varying the local field of one of the two qubits allows one to control and amplify the heat current between the other qubits., Comment: Close to published version

The performance enhancements observed in various models of continuous quantum thermal machines have been linked to the buildup of coherences in a preferred basis. But, is this connection always an evidence of `quantum-thermodynamic supremacy'? By force of example, we show that this is not the case. In particular, we compare a power-driven three-level continuous quantum refrigerator with a four-level combined cycle, partly driven by power and partly by heat. We focus on the weak driving regime and find the four-level model to be superior since it can operate in parameter regimes in which the three-level model cannot, it may exhibit a larger cooling rate, and, simultaneously, a better coefficient of performance. Furthermore, we find that the improvement in the cooling rate matches the increase in the stationary quantum coherences exactly. Crucially, though, we also show that the thermodynamic variables for both models follow from a classical representation based on graph theory. This implies that we can build incoherent stochastic-thermodynamic models with the same steady-state operation or, equivalently, that both coherent refrigerators can be emulated classically. More generally, we prove this for any N-level weakly driven device with a `cyclic' pattern of transitions. Therefore, even if coherence is present in a specific quantum thermal machine, it is often not essential to replicate the underlying energy conversion process., Comment: 13 pages, 4 figures; references updated; appendix added

The steady state heat currents of continuous absorption machines can be decomposed into thermodynamically consistent contributions, each of them associated with a circuit in the graph representing the master equation of the thermal device. We employ this tool to study the functioning of absorption refrigerators and heat transformers with an increasing number of active levels. Interestingly, such an analysis is independent of the particular physical implementation (classical or quantum) of the device. We provide new insights into the understanding of scaling up thermal devices concerning both the performance and the magnitude of the heat currents. Indeed, it is shown that the performance of a multilevel machine is smaller or equal than the corresponding to the largest circuit contribution. Besides, the magnitude of the heat currents is well-described by a purely topological parameter which in general increases with the connectivity of the graph. Therefore, we conclude that for a fixed number of levels, the best of all different constructions of absorption machines is the one whose associated graph is as connected as possible, with the condition that the performance of all the contributing circuits is equal., Comment: 30 pages and 8 figures. http://iopscience.iop.org/article/10.1088/1367-2630/aa8647/meta

When deriving a master equation for a multipartite weakly-interacting open quantum systems, dissipation is often addressed \textit{locally} on each component, i.e. ignoring the coherent couplings, which are later added `by hand'. Although simple, the resulting local master equation (LME) is known to be thermodynamically inconsistent. Otherwise, one may always obtain a consistent \textit{global} master equation (GME) by working on the energy basis of the full interacting Hamiltonian. Here, we consider a two-node `quantum wire' connected to two heat baths. The stationary solution of the LME and GME are obtained and benchmarked against the exact result. Importantly, in our model, the validity of the GME is constrained by the underlying secular approximation. Whenever this breaks down (for resonant weakly-coupled nodes), we observe that the LME, in spite of being thermodynamically flawed: (a) predicts the correct steady state, (b) yields the exact asymptotic heat currents, and (c) reliably reflects the correlations between the nodes. In contrast, the GME fails at all three tasks. Nonetheless, as the inter-node coupling grows, the LME breaks down whilst the GME becomes correct. Hence, the global and local approach may be viewed as \textit{complementary} tools, best suited to different parameter regimes., Comment: 13 pages, 3 figures; updated list of references; see also the related work by Patrick P. Hofer et al. appearing in the same arXiv mailing as this article

A general quantum thermodynamics network is composed of thermal devices connected to the environments through quantum wires. The coupling between the devices and the wires may introduce additional decay channels which modify the system performance with respect to the directly-coupled device. We analyze this effect in a quantum three-level device connected to a heat bath or to a work source through a two-level wire. The steady state heat currents are decomposed into the contributions of the set of simple circuits in the graph representing the master equation. Each circuit is associated with a mechanism in the device operation and the system performance can be described by a small number of circuit representatives of those mechanisms. Although in the limit of weak coupling between the device and the wire the new irreversible contributions can become small, they prevent the system from reaching the Carnot efficiency., Comment: Open Access: http://www.mdpi.com/1099-4300/18/5/166

We present a study of the performance of endoreversible thermal machines optimized with respect to the thermodynamic force associated with the cold bath in the regime of small thermodynamic forces. These thermal machines can work either as an engine or as a refrigerator. We analyze how the optimal performances are determined by the dependence of the thermodynamic flux on the forces. The results are motivated and illustrated with a quantum model, the three level maser, and explicit analytical expressions of the engine efficiency as a function of the system parameters are given., Comment: 7 pages, 9 figures

The direction of the steady-state heat currents across a generic quantum system connected to multiple baths may be engineered so as to realize virtually any thermodynamic cycle. In spite of their versatility such continuous energy-conversion systems are generally unable to operate at maximum efficiency due to non-negligible sources of irreversible entropy production. In this paper we introduce a minimal model of irreversible absorption chiller. We identify and characterize the different mechanisms responsible for its irreversibility, namely heat leaks and internal dissipation, and gauge their relative impact in the overall cooling performance. We also propose reservoir engineering techniques to minimize these detrimental effects. Finally, by looking into a known three-qubit embodiment of the absorption cooling cycle, we illustrate how our simple model may help to pinpoint the different sources of irreversibility naturally arising in more complex practical heat devices., Comment: 9 pages, 3 figures; improved introduction and discussion

The derivation of general performance benchmarks is important in the design of highly optimized heat engines and refrigerators. To obtain them, one may model phenomenologically the leading sources of irreversibility ending up with results which are model-independent, but limited in scope. Alternatively, one can take a simple physical system realizing a thermodynamic cycle and assess its optimal operation from a complete microscopic description. We follow this approach in order to derive the coefficient of performance at maximum cooling rate for \textit{any} endoreversible quantum refrigerator. At striking variance with the \textit{universality} of the optimal efficiency of heat engines, we find that the cooling performance at maximum power is crucially determined by the details of the specific system-bath interaction mechanism. A closed analytical benchmark is found for endoreversible refrigerators weakly coupled to unstructured bosonic heat baths: an ubiquitous case study in quantum thermodynamics., Comment: 4+3 pages, 2 figures. Presentation improved and expanded

We show how additional constraints, restricting the spectrum of the optimized pulse or confining the system dynamics, can be used to steer optimization in quantum control towards distinct solutions. Our examples are multi-photon excitation in atoms and vibrational population transfer in molecules. We show that a spectral constraint is most effective in enforcing non-resonant two-photon absorption pathways in atoms and avoiding unnecessarily broad spectra in Raman transitions in molecules. While a constraint restricting the system to stay in an allowed subspace is also capable of identifying non-resonant excitation pathways, it does not avoid spurious peaks in the pulse spectrum. Both constraints are compatible with monotonic convergence but imply different additional numerical costs.

Thermodynamics is a branch of science blessed by an unparalleled combination of generality of scope and formal simplicity. Based on few natural assumptions together with the four laws, it sets the boundaries between possible and impossible in macroscopic aggregates of matter. This triggered groundbreaking achievements in physics, chemistry and engineering over the last two centuries. Close analogues of those fundamental laws are now being established at the level of individual quantum systems, thus placing limits on the operation of quantum-mechanical devices. Here we study quantum absorption refrigerators, which are driven by heat rather than external work. We establish thermodynamic performance bounds for these machines and investigate their quantum origin. We also show how those bounds may be pushed beyond what is classically achievable, by suitably tailoring the environmental fluctuations via quantum reservoir engineering techniques. Such superefficient quantum-enhanced cooling realises a promising step towards the technological exploitation of autonomous quantum refrigerators., Comment: 12 pages, 4 figures. Published in Scientific Reports (NPG)

Shaped pulses obtained by optimal control theory often possess unphysically broad spectra. In principle, the spectral width of a pulse can be restricted by an additional constraint in the optimization functional. However, it has so far been impossible to impose spectral constraints while strictly guaranteeing monotonic convergence. Here, we show that Krotov's method allows for simultaneously imposing temporal and spectral constraints without perturbing monotonic convergence, provided the constraints can be expressed as positive semi-definite quadratic forms. The optimized field is given by an integral equation which can be solved efficiently using the method of degenerate kernels. We demonstrate that Gaussian filters suppress undesired frequency components in the control of non-resonant two-photon absorption.

An implementation of quantum absorption chillers with three qubits has been recently proposed, that is ideally able to reach the Carnot performance regime. Here we study the working efficiency of such self-contained refrigerators, adopting a consistent treatment of dissipation effects. We demonstrate that the coefficient of performance at maximum cooling power is upper bounded by 3/4 of the Carnot performance. The result is independent of the details of the system and the equilibrium temperatures of the external baths. We provide design prescriptions that saturate the bound in the limit of a large difference between the operating temperatures. Our study suggests that delocalized dissipation, which must be taken into account for a proper modelling of the machine-baths interaction, is a fundamental source of irreversibility which prevents the refrigerator from approaching the Carnot performance arbitrarily closely in practice. The potential role of quantum correlations in the operation of these machines is also investigated., Comment: 9 pages, 5 figures; published version

The momentum transfer between the normal components to an index direction in the collision of an atom with a periodic surface is investigated. For fast atoms with grazing angle of incidence there is an interval of azimuthal angles around the index direction for which the energy transfer can be very efficient. This effect is reflected in quantum diffraction patterns with large non-specular peaks, associated with the parallel to the surface and normal to the index direction momentum component, and can be described in terms of quasiresonance. Although the classical dynamics does not reproduce the precise quantum diffraction probabilities, indicating the quantum nature of this effect, classical and quantum computations show that the span of the quasiresonance region coincides in both dynamics and can be classically estimated from the phase-space analysis., Comment: 4 pages, 3 figures

Optimal control theory is developed for the task of obtaining a primary objective in a subspace of the Hilbert space while avoiding other subspaces of the Hilbert space. The primary objective can be a state-to-state transition or a unitary transformation. A new optimization functional is introduced which leads to monotonic convergence of the algorithm. This approach becomes necessary for molecular systems subject to processes implying loss of coherence such as predissociation or ionization. In these subspaces controllability is hampered or even completely lost. Avoiding the lossy channels is achieved via a functional constraint which depends on the state of the system at each instant in time. We outline the resulting new algorithm, discuss its convergence properties and demonstrate its functionality for the example of a state-to-state transition and of a unitary transformation for a model of cold Rb2., Comment: 12 pages, 7 figures

In recent experiments on ultracold matter, molecules have been produced from ultracold atoms by photoassociation, Feshbach resonances, and three-body recombination. The created molecules are translationally cold, but vibrationally highly excited. This will eventually lead them to be lost from the trap due to collisions. We propose shaped laser pulses to transfer these highly excited molecules to their ground vibrational level. Optimal control theory is employed to find the light field that will carry out this task with minimum intensity. We present results for the sodium dimer. The final target can be reached to within 99% if the initial guess field is physically motivated. We find that the optimal fields contain the transition frequencies required by a good Franck-Condon pumping scheme. The analysis is able to identify the ranges of intensity and pulse duration which are able to achieve this task before other competing process take place. Such a scheme could produce stable ultracold molecular samples or even stable molecular Bose-Einstein condensates.

A characteristic action $\Delta S$ is defined whose magnitude determines some properties of the expectation value of a general quantum displacement operator. These properties are related to the capability of a given environmental `monitoring' system to induce decoherence in quantum systems coupled to it. We show that the scale for effective decoherence is given by $\Delta S\approx\hbar$. We relate this characteristic action with a complementary quantity, $\Delta Z$, and analyse their connection with the main features of the pattern of structures developed by the environmental state in different phase space representations. The relevance of the $\Delta S$-action scale is illustrated using both a model quantum system solved numerically and a set of model quantum systems for which analytical expressions for the time-averaged expectation value of the displacement operator are obtained explicitly., Comment: 12 pages, 3 figures

The dynamics of a quantum system driven by an external field is well described by a unitary transformation generated by a time dependent Hamiltonian. The inverse problem of finding the field that generates a specific unitary transformation is the subject of study. The unitary transformation which can represent an algorithm in a quantum computation is imposed on a subset of quantum states embedded in a larger Hilbert space. Optimal control theory (OCT) is used to solve the inversion problem irrespective of the initial input state. A unified formalism, based on the Krotov method is developed leading to a new scheme. The schemes are compared for the inversion of a two-qubit Fourier transform using as registers the vibrational levels of the $X^1\Sigma^+_g$ electronic state of Na$_2$. Raman-like transitions through the $A^1\Sigma^+_u$ electronic state induce the transitions. Light fields are found that are able to implement the Fourier transform within a picosecond time scale. Such fields can be obtained by pulse-shaping techniques of a femtosecond pulse. Out of the schemes studied the square modulus scheme converges fastest. A study of the implementation of the $Q$ qubit Fourier transform in the Na$_2$ molecule was carried out for up to 5 qubits. The classical computation effort required to obtain the algorithm with a given fidelity is estimated to scale exponentially with the number of levels. The observed moderate scaling of the pulse intensity with the number of qubits in the transformation is rationalized., Comment: 32 pages, 6 figures

A quantum gate is realized by specific unitary transformations operating on states representing qubits. Considering a quantum system employed as an element in a quantum computing scheme, the task is therefore to enforce the pre-specified unitary transformation. This task is carried out by an external time dependent field. Optimal control theory has been suggested as a method to compute the external field which alters the evolution of the system such that it performs the desire unitary transformation. This study compares two recent implementations of optimal control theory to find the field that induces a quantum gate. The first approach is based on the equation of motion of the unitary transformation. The second approach generalizes the state to state formulation of optimal control theory. This work highlight the formal relation between the two approaches., Comment: 11 pages, no figures

Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The approach is illustrated in the implementation of one and two qubits gates in model molecular systems., Comment: 10 pages, 2 figures

The quantum-mechanical and thermodynamic properties of a 3-level molecular cooling cycle are derived. An inadequacy of earlier models is rectified in accounting for the spontaneous emission and absorption associated with the coupling to the coherent driving field via an environmental reservoir. This additional coupling need not be dissipative, and can provide a thermal driving force - the quantum analog of classical absorption chillers. The dependence of the maximum attainable cooling rate on temperature, at ultra-low temperatures, is determined and shown to respect the recently-established fundamental bound based on the second and third laws of thermodynamics., Comment: 22 pages, 7 figures