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We develop an approach for building quantum models based on the exponentially growing orthonormal basis of Hartley kernel functions. First, we design a differentiable Hartley feature map parametrized by real-valued argument that enables quantum models suitable for solving stochastic differential equations and regression problems. Unlike the naturally complex Fourier encoding, the proposed Hartley feature map circuit leads to quantum states with real-valued amplitudes, introducing an inductive bias and natural regularization. Next, we propose a quantum Hartley transform circuit as a map between computational and Hartley basis. We apply the developed paradigm to generative modeling from solutions of stochastic differential equations, and utilize the quantum Hartley transform for fine sampling from parameterized distributions through an extended register. Finally, we present tools for implementing multivariate quantum generative modeling for both correlated and uncorrelated distributions. As a result, the developed quantum Hartley models offer a distinct quantum approach to generative AI at increasing scale.

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that neural networks can efficiently learn to represent approximations to that functional, offering accurate generalizations to molecules not present during the training process. With the latest advancements in quantum-enhanced machine learning (ML), evidence is growing that Quantum Neural Network (QNN) models may offer advantages in ML applications. In this work, we explore the use of QNNs for representing XC functionals, enhancing and comparing them to classical ML techniques. We present QNNs based on differentiable quantum circuits (DQCs) as quantum (hybrid) models for XC in KS-DFT, implemented across various architectures. We assess their performance on 1D and 3D systems. To that end, we expand existing differentiable KS-DFT frameworks and propose strategies for efficient training of such functionals, highlighting the importance of fractional orbital occupation for accurate results. Our best QNN-based XC functional yields energy profiles of the H$_2$ and planar H$_4$ molecules that deviate by no more than 1 mHa from the reference DMRG and FCI/6-31G results, respectively. Moreover, they reach chemical precision on a system, H$_2$H$_2$, not present in the training dataset, using only a few variational parameters. This work lays the foundation for the integration of quantum models in KS-DFT, thereby opening new avenues for expressing XC functionals in a differentiable way and facilitating computations of various properties.

In this work we explore how quantum scientific machine learning can be used to tackle the challenge of weather modelling. Using parameterised quantum circuits as machine learning models, we consider two paradigms: supervised learning from weather data and physics-informed solving of the underlying equations of atmospheric dynamics. In the first case, we demonstrate how a quantum model can be trained to accurately reproduce real-world global stream function dynamics at a resolution of 4{\deg}. We detail a number of problem-specific classical and quantum architecture choices used to achieve this result. Subsequently, we introduce the barotropic vorticity equation (BVE) as our model of the atmosphere, which is a $3^{\text{rd}}$ order partial differential equation (PDE) in its stream function formulation. Using the differentiable quantum circuits algorithm, we successfully solve the BVE under appropriate boundary conditions and use the trained model to predict unseen future dynamics to high accuracy given an artificial initial weather state. Whilst challenges remain, our results mark an advancement in terms of the complexity of PDEs solved with quantum scientific machine learning., Comment: 16 pages, 5 figures

We propose quantum methods for solving differential equations that are based on a gradual improvement of the solution via an iterative process, and are targeted at applications in fluid dynamics. First, we implement the Jacobi iteration on a quantum register that utilizes a linear combination of unitaries (LCU) approach to store the trajectory information. Second, we extend quantum methods to Gauss-Seidel iterative methods. Additionally, we propose a quantum-suitable resolvent decomposition based on the Woodbury identity. From a technical perspective, we develop and utilize tools for the block encoding of specific matrices as well as their multiplication. We benchmark the approach on paradigmatic fluid dynamics problems. Our results stress that instead of inverting large matrices, one can program quantum computers to perform multigrid-type computations and leverage corresponding advances in scientific computing., Comment: 8 pages, 7 figures

Neutral atom technology has steadily demonstrated significant theoretical and experimental advancements, positioning itself as a front-runner platform for running quantum algorithms. One unique advantage of this technology lies in the ability to reconfigure the geometry of the qubit register, from shot to shot. This unique feature makes possible the native embedding of graph-structured problems at the hardware level, with profound consequences for the resolution of complex optimization and machine learning tasks. By driving qubits, one can generate processed quantum states which retain graph complex properties. These states can then be leveraged to offer direct solutions to problems or as resources in hybrid quantum-classical schemes. In this paper, we review the advancements in quantum algorithms for graph problems running on neutral atom Quantum Processing Units (QPUs), and discuss recently introduced embedding and problem-solving techniques. In addition, we clarify ongoing advancements in hardware, with an emphasis on enhancing the scalability, controllability and computation repetition rate of neutral atom QPUs.

We design variational pulse sequences tailored for neutral atom quantum simulators and show that we can engineer layers of single-qubit and multi-qubit gates. As an application, we discuss how the proposed method can be used to perform refocusing algorithms, SWAP networks, and ultimately quantum chemistry simulations. While the theoretical protocol we develop still has experimental limitations, it paves the way, with some further optimisation, for the use of analog quantum processors for variational quantum algorithms, including those not previously considered compatible with analog mode., Comment: 11 pages, 6 figures

Geometric quantum machine learning (GQML) aims to embed problem symmetries for learning efficient solving protocols. However, the question remains if (G)QML can be routinely used for constructing protocols with an exponential separation from classical analogs. In this Letter we consider Simon's problem for learning properties of Boolean functions, and show that this can be related to an unsupervised circuit classification problem. Using the workflow of geometric QML, we learn from first principles Simon's algorithm, thus discovering an example of BQP$^A\neq$BPP protocol with respect to some dataset (oracle $A$). Our key findings include the development of an equivariant feature map for embedding Boolean functions, based on twirling with respect to identified bitflip and permutational symmetries, and measurement based on invariant observables with a sampling advantage. The proposed workflow points to the importance of data embeddings and classical post-processing, while keeping the variational circuit as a trivial identity operator. Next, developing the intuition for the function learning, we visualize instances as directed computational hypergraphs, and observe that the GQML protocol can access their global topological features for distinguishing bijective and surjective functions. Finally, we discuss the prospects for learning other BQP$^A$-type protocols, and conjecture that this depends on the ability of simplifying embeddings-based oracles $A$ applied as a linear combination of unitaries., Comment: 5 pages, 4 figures

Parameterized quantum circuits as machine learning models are typically well described by their representation as a partial Fourier series of the input features, with frequencies uniquely determined by the feature map's generator Hamiltonians. Ordinarily, these data-encoding generators are chosen in advance, fixing the space of functions that can be represented. In this work we consider a generalization of quantum models to include a set of trainable parameters in the generator, leading to a trainable frequency (TF) quantum model. We numerically demonstrate how TF models can learn generators with desirable properties for solving the task at hand, including non-regularly spaced frequencies in their spectra and flexible spectral richness. Finally, we showcase the real-world effectiveness of our approach, demonstrating an improved accuracy in solving the Navier-Stokes equations using a TF model with only a single parameter added to each encoding operation. Since TF models encompass conventional fixed frequency models, they may offer a sensible default choice for variational quantum machine learning., Comment: 11 pages, 7 figures. Updated with small changes for publication

Quantum machine learning (QML) shows promise for analyzing quantum data. A notable example is the use of quantum convolutional neural networks (QCNNs), implemented as specific types of quantum circuits, to recognize phases of matter. In this approach, ground states of many-body Hamiltonians are prepared to form a quantum dataset and classified in a supervised manner using only a few labeled examples. However, this type of dataset and model differs fundamentally from typical QML paradigms based on feature maps and parameterized circuits. In this study, we demonstrate how models utilizing quantum data can be interpreted through hidden feature maps, where physical features are implicitly embedded via ground-state feature maps. By analyzing selected examples previously explored with QCNNs, we show that high performance in quantum phase recognition comes from generating a highly effective basis set with sharp features at critical points. The learning process adapts the measurement to create sharp decision boundaries. Our analysis highlights improved generalization when working with quantum data, particularly in the limited-shots regime. Furthermore, translating these insights into the domain of quantum scientific machine learning, we demonstrate that ground-state feature maps can be applied to fluid dynamics problems, expressing shock wave solutions with good generalization and proven trainability., Comment: 15 pages, 9 figures

We propose a physics-informed quantum algorithm to solve nonlinear and multidimensional differential equations (DEs) in a quantum latent space. We suggest a strategy for building quantum models as state overlaps, where exponentially large sets of independent basis functions are used for implicitly representing solutions. By measuring the overlaps between states which are representations of DE terms, we construct a loss that does not require independent sequential function evaluations on grid points. In this sense, the solver evaluates the loss in an intrinsically parallel way, utilizing a global type of the model. When the loss is trained variationally, our approach can be related to the differentiable quantum circuit protocol, which does not scale with the training grid size. Specifically, using the proposed model definition and feature map encoding, we represent function- and derivative-based terms of a differential equation as corresponding quantum states. Importantly, we propose an efficient way for encoding nonlinearity, for some bases requiring only an additive linear increase of the system size $\mathcal{O}(N + p)$ in the degree of nonlinearity $p$. By utilizing basis mapping, we show how the proposed model can be evaluated explicitly. This allows to implement arbitrary functions of independent variables, treat problems with various initial and boundary conditions, and include data and regularization terms in the physics-informed machine learning setting. On the technical side, we present toolboxes for exponential Chebyshev and Fourier basis sets, developing tools for automatic differentiation and multiplication, implementing nonlinearity, and describing multivariate extensions. The approach is compatible with, and tested on, a range of problems including linear, nonlinear and multidimensional differential equations., Comment: 14+2 pages, 6+1 figures. Codename: "parallel DQC"

We develop a paradigm for building quantum models in the orthonormal space of Chebyshev polynomials. We show how to encode data into quantum states with amplitudes being Chebyshev polynomials with degree growing exponentially in the system size. Similar to the quantum Fourier transform which maps computational basis space into the phase (Fourier) basis, we describe the quantum circuit for the mapping between computational and Chebyshev spaces. We propose an embedding circuit for generating the orthonormal Chebyshev basis of exponential capacity, represented by a continuously-parameterized shallow isometry. This enables automatic quantum model differentiation, and opens a route to solving stochastic differential equations. We apply the developed paradigm to generative modeling from physically- and financially-motivated distributions, and use the quantum Chebyshev transform for efficient sampling of these distributions in extended computational basis., Comment: 6 pages (+ references), 3 figures

Harmonic functions are abundant in nature, appearing in limiting cases of Maxwell's, Navier-Stokes equations, the heat and the wave equation. Consequently, there are many applications of harmonic functions from industrial process optimisation to robotic path planning and the calculation of first exit times of random walks. Despite their ubiquity and relevance, there have been few attempts to incorporate inductive biases towards harmonic functions in machine learning contexts. In this work, we demonstrate effective means of representing harmonic functions in neural networks and extend such results also to quantum neural networks to demonstrate the generality of our approach. We benchmark our approaches against (quantum) physics-informed neural networks, where we show favourable performance., Comment: 12 pages (main), 7 pages (supplementary), 7 figures

Machine Learning models capable of handling the large datasets collected in the financial world can often become black boxes expensive to run. The quantum computing paradigm suggests new optimization techniques, that combined with classical algorithms, may deliver competitive, faster and more interpretable models. In this work we propose a quantum-enhanced machine learning solution for the prediction of credit rating downgrades, also known as fallen-angels forecasting in the financial risk management field. We implement this solution on a neutral atom Quantum Processing Unit with up to 60 qubits on a real-life dataset. We report competitive performances against the state-of-the-art Random Forest benchmark whilst our model achieves better interpretability and comparable training times. We examine how to improve performance in the near-term validating our ideas with Tensor Networks-based numerical simulations., Comment: 17 pages, 11 figures, 2 tables, revised version

Using a quantum processor to embed and process classical data enables the generation of correlations between variables that are inefficient to represent through classical computation. A fundamental question is whether these correlations could be harnessed to enhance learning performances on real datasets. Here, we report the use of a neutral atom quantum processor comprising up to $32$ qubits to implement machine learning tasks on graph-structured data. To that end, we introduce a quantum feature map to encode the information about graphs in the parameters of a tunable Hamiltonian acting on an array of qubits. Using this tool, we first show that interactions in the quantum system can be used to distinguish non-isomorphic graphs that are locally equivalent. We then realize a toxicity screening experiment, consisting of a binary classification protocol on a biochemistry dataset comprising $286$ molecules of sizes ranging from $2$ to $32$ nodes, and obtain results which are comparable to those using the best classical kernels. Using techniques to compare the geometry of the feature spaces associated with kernel methods, we then show evidence that the quantum feature map perceives data in an original way, which is hard to replicate using classical kernels.

Quantum Generative Modelling (QGM) relies on preparing quantum states and generating samples from these states as hidden - or known - probability distributions. As distributions from some classes of quantum states (circuits) are inherently hard to sample classically, QGM represents an excellent testbed for quantum supremacy experiments. Furthermore, generative tasks are increasingly relevant for industrial machine learning applications, and thus QGM is a strong candidate for demonstrating a practical quantum advantage. However, this requires that quantum circuits are trained to represent industrially relevant distributions, and the corresponding training stage has an extensive training cost for current quantum hardware in practice. In this work, we propose protocols for classical training of QGMs based on circuits of the specific type that admit an efficient gradient computation, while remaining hard to sample. In particular, we consider Instantaneous Quantum Polynomial (IQP) circuits and their extensions. Showing their classical simulability in terms of the time complexity, sparsity and anti-concentration properties, we develop a classically tractable way of simulating their output probability distributions, allowing classical training to a target probability distribution. The corresponding quantum sampling from IQPs can be performed efficiently, unlike when using classical sampling. We numerically demonstrate the end-to-end training of IQP circuits using probability distributions for up to 30 qubits on a regular desktop computer. When applied to industrially relevant distributions this combination of classical training with quantum sampling represents an avenue for reaching advantage in the NISQ era., Comment: 9 pages, 10 figures, draft version

An important measure of the development of quantum computing platforms has been the simulation of increasingly complex physical systems. Prior to fault-tolerant quantum computing, robust error mitigation strategies are necessary to continue this growth. Here, we study physical simulation within the seniority-zero electron pairing subspace, which affords both a computational stepping stone to a fully correlated model, and an opportunity to validate recently introduced ``purification-based'' error-mitigation strategies. We compare the performance of error mitigation based on doubling quantum resources in time (echo verification) or in space (virtual distillation), on up to $20$ qubits of a superconducting qubit quantum processor. We observe a reduction of error by one to two orders of magnitude below less sophisticated techniques (e.g. post-selection); the gain from error mitigation is seen to increase with the system size. Employing these error mitigation strategies enables the implementation of the largest variational algorithm for a correlated chemistry system to-date. Extrapolating performance from these results allows us to estimate minimum requirements for a beyond-classical simulation of electronic structure. We find that, despite the impressive gains from purification-based error mitigation, significant hardware improvements will be required for classically intractable variational chemistry simulations., Comment: 10 pages, 13 page supplementary material, 12 figures. Experimental data available at https://doi.org/10.5281/zenodo.7225821

In many computational problems in engineering and science, function or model differentiation is essential, but also integration is needed. An important class of computational problems include so-called integro-differential equations which include both integrals and derivatives of a function. In another example, stochastic differential equations can be written in terms of a partial differential equation of a probability density function of the stochastic variable. To learn characteristics of the stochastic variable based on the density function, specific integral transforms, namely moments, of the density function need to be calculated. Recently, the machine learning paradigm of Physics-Informed Neural Networks emerged with increasing popularity as a method to solve differential equations by leveraging automatic differentiation. In this work, we propose to augment the paradigm of Physics-Informed Neural Networks with automatic integration in order to compute complex integral transforms on trained solutions, and to solve integro-differential equations where integrals are computed on-the-fly during training. Furthermore, we showcase the techniques in various application settings, numerically simulating quantum computer-based neural networks as well as classical neural networks., Comment: 11 pages, 8 figures

We propose a quantum algorithm for `extremal learning', which is the process of finding the input to a hidden function that extremizes the function output, without having direct access to the hidden function, given only partial input-output (training) data. The algorithm, called quantum extremal learning (QEL), consists of a parametric quantum circuit that is variationally trained to model data input-output relationships and where a trainable quantum feature map, that encodes the input data, is analytically differentiated in order to find the coordinate that extremizes the model. This enables the combination of established quantum machine learning modelling with established quantum optimization, on a single circuit/quantum computer. We have tested our algorithm on a range of classical datasets based on either discrete or continuous input variables, both of which are compatible with the algorithm. In case of discrete variables, we test our algorithm on synthetic problems formulated based on Max-Cut problem generators and also considering higher order correlations in the input-output relationships. In case of the continuous variables, we test our algorithm on synthetic datasets in 1D and simple ordinary differential functions. We find that the algorithm is able to successfully find the extremal value of such problems, even when the training dataset is sparse or a small fraction of the input configuration space. We additionally show how the algorithm can be used for much more general cases of higher dimensionality, complex differential equations, and with full flexibility in the choice of both modeling and optimization ansatz. We envision that due to its general framework and simple construction, the QEL algorithm will be able to solve a wide variety of applications in different fields, opening up areas of further research., Comment: 21 pages, 14 figures, initial version

We propose several approaches for solving differential equations (DEs) with quantum kernel methods. We compose quantum models as weighted sums of kernel functions, where variables are encoded using feature maps and model derivatives are represented using automatic differentiation of quantum circuits. While previously quantum kernel methods primarily targeted classification tasks, here we consider their applicability to regression tasks, based on available data and differential constraints. We use two strategies to approach these problems. First, we devise a mixed model regression with a trial solution represented by kernel-based functions, which is trained to minimize a loss for specific differential constraints or datasets. Second, we use support vector regression that accounts for the structure of differential equations. The developed methods are capable of solving both linear and nonlinear systems. Contrary to prevailing hybrid variational approaches for parametrized quantum circuits, we perform training of the weights of the model classically. Under certain conditions this corresponds to a convex optimization problem, which can be solved with provable convergence to global optimum of the model. The proposed approaches also favor hardware implementations, as optimization only uses evaluated Gram matrices, but require quadratic number of function evaluations. We highlight trade-offs when comparing our methods to those based on variational quantum circuits such as the recently proposed differentiable quantum circuits (DQC) approach. The proposed methods offer potential quantum enhancement through the rich kernel representations using the power of quantum feature maps, and start the quest towards provably trainable quantum DE solvers., Comment: 13 pages, 6 figures, v1

We propose an approach for learning probability distributions as differentiable quantum circuits (DQC) that enable efficient quantum generative modelling (QGM) and synthetic data generation. Contrary to existing QGM approaches, we perform training of a DQC-based model, where data is encoded in a latent space with a phase feature map, followed by a variational quantum circuit. We then map the trained model to the bit basis using a fixed unitary transformation, coinciding with a quantum Fourier transform circuit in the simplest case. This allows fast sampling from parametrized distributions using a single-shot readout. Importantly, simplified latent space training provides models that are automatically differentiable, and we show how samples from distributions propagated by stochastic differential equations (SDEs) can be accessed by solving stationary and time-dependent Fokker-Planck equations with a quantum protocol. Finally, our approach opens a route to multidimensional generative modelling with qubit registers explicitly correlated via a (fixed) entangling layer. In this case quantum computers can offer advantage as efficient samplers, which perform complex inverse transform sampling enabled by the fundamental laws of quantum mechanics. On a technical side the advances are multiple, as we introduce the phase feature map, analyze its properties, and develop frequency-taming techniques that include qubit-wise training and feature map sparsification., Comment: 16 pages, 9 figures; first version, to be updated soon

Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization. Many problems appearing in science and engineering can be rewritten as a set of differential equations. Quantum algorithms for solving differential equations have shown a provable advantage in the fault-tolerant quantum computing regime, where deep and wide quantum circuits can be used to solve large linear systems like partial differential equations (PDEs) efficiently. Recently, variational approaches to solving non-linear PDEs also with near-term quantum devices were proposed. One of the most promising general approaches is based on recent developments in the field of scientific machine learning for solving PDEs. We extend the applicability of near-term quantum computers to more general scientific machine learning tasks, including the discovery of differential equations from a dataset of measurements. We use differentiable quantum circuits (DQCs) to solve equations parameterized by a library of operators, and perform regression on a combination of data and equations. Our results show a promising path to Quantum Model Discovery (QMoD), on the interface between classical and quantum machine learning approaches. We demonstrate successful parameter inference and equation discovery using QMoD on different systems including a second-order, ordinary differential equation and a non-linear, partial differential equation., Comment: first version, 18 pages, 6 figures

In this paper, we analyze the convergence %semi-convergence properties of projected non-stationary block iterative methods (P-BIM) aiming to find a constrained solution to large linear, usually both noisy and ill-conditioned, systems of equations. We split the error of the $k$th iterate into noise error and iteration error, and consider each error separately. The iteration error is treated for a more general algorithm, also suited for solving split feasibility problems in Hilbert space. The results for P-BIM come out as a special case. The algorithmic step involves projecting onto closed convex sets. When these sets are polyhedral, and of finite dimension, it is shown that the algorithm converges linearly. We further derive an upper bound for the noise error of P-BIM. Based on this bound, we suggest a new strategy for choosing relaxation parameters, which assist in speeding up the reconstruction process and improving the quality of obtained images. The relaxation parameters may depend on the noise. The performance of the suggested strategy is shown by examples taken from the field of image reconstruction from projections.

We investigate how hardware specifications can impact the final run time and the required number of physical qubits to achieve a quantum advantage in the fault tolerant regime. Within a particular time frame, both the code cycle time and the number of achievable physical qubits may vary by orders of magnitude between different quantum hardware designs. We start with logical resource requirements corresponding to a quantum advantage for a particular chemistry application, simulating the FeMoco molecule, and explore to what extent slower code cycle times can be mitigated by using additional qubits. We show that in certain situations architectures with considerably slower code cycle times will still be able to reach desirable run times, provided enough physical qubits are available. We utilize various space and time optimization strategies that have been previously considered within the field of error-correcting surface codes. In particular, we compare two distinct methods of parallelization, Game of Surface Code's Units, and AutoCCZ factories, both of which enable one to incrementally speed up the computation until the reaction limited rate is reached. Finally we calculate the number of physical qubits which would be required to break the 256 bit elliptic curve encryption of keys in the Bitcoin network, within the small available time frame in which it would actually pose a threat to do so. It would require approximately 317 million physical qubits to break the encryption within one hour using the surface code, a code cycle time of 1 $ \mu s$, a reaction time of 10 $ \mu s$, and physical gate error of $10^{-3}$. To break the encryption instead within one day it would require 13 million physical qubits., Comment: 22 pages, 4 figures

We propose a quantum algorithm for sampling from a solution of stochastic differential equations (SDEs). Using differentiable quantum circuits (DQCs) with a feature map encoding of latent variables, we represent the quantile function for an underlying probability distribution and extract samples as DQC expectation values. Using quantile mechanics we propagate the system in time, thereby allowing for time-series generation. We test the method by simulating the Ornstein-Uhlenbeck process and sampling at times different from the initial point, as required in financial analysis and dataset augmentation. Additionally, we analyse continuous quantum generative adversarial networks (qGANs), and show that they represent quantile functions with a modified (reordered) shape that impedes their efficient time-propagation. Our results shed light on the connection between quantum quantile mechanics (QQM) and qGANs for SDE-based distributions, and point the importance of differential constraints for model training, analogously with the recent success of physics informed neural networks., Comment: v3, minor update

Variational quantum algorithms that are used for quantum machine learning rely on the ability to automatically differentiate parametrized quantum circuits with respect to underlying parameters. Here, we propose the rules for differentiating quantum circuits (unitaries) with arbitrary generators. Unlike the standard parameter shift rule valid for unitaries generated by operators with spectra limited to at most two unique eigenvalues (represented by involutory and idempotent operators), our approach also works for generators with a generic non-degenerate spectrum. Based on a spectral decomposition, we derive a simple recipe that allows explicit derivative evaluation. The derivative corresponds to the weighted sum of measured expectations for circuits with shifted parameters. The number of function evaluations is equal to the number of unique positive non-zero spectral gaps (eigenvalue differences) for the generator. We apply the approach to relevant examples of two-qubit gates, among others showing that the fSim gate can be differentiated using four measurements. Additionally, we present generalized differentiation rules for the case of Pauli string generators, based on distinct shifts (here named as the triangulation approach), and analyse the variance for derivative measurements in different scenarios. Our work offers a toolbox for the efficient hardware-oriented differentiation needed for circuit optimization and operator-based derivative representation., Comment: expanded discussion and fixed typos; close to published version

We propose a quantum algorithm to solve systems of nonlinear differential equations. Using a quantum feature map encoding, we define functions as expectation values of parametrized quantum circuits. We use automatic differentiation to represent function derivatives in an analytical form as differentiable quantum circuits (DQCs), thus avoiding inaccurate finite difference procedures for calculating gradients. We describe a hybrid quantum-classical workflow where DQCs are trained to satisfy differential equations and specified boundary conditions. As a particular example setting, we show how this approach can implement a spectral method for solving differential equations in a high-dimensional feature space. From a technical perspective, we design a Chebyshev quantum feature map that offers a powerful basis set of fitting polynomials and possesses rich expressivity. We simulate the algorithm to solve an instance of Navier-Stokes equations, and compute density, temperature and velocity profiles for the fluid flow in a convergent-divergent nozzle., Comment: updated, close to the published version

Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum chemical simulations that have not been possible before. Such simulations on quantum computers, promising a significantly greater accuracy and speed, are projected to exert a great impact on the way we can probe reality, predict the outcomes of chemical experiments, and even drive design of drugs, catalysts, and materials. In this work we review the current status of quantum hardware and algorithm theory and examine whether such popular claims about quantum advantage are really going to be transformative. We go over subtle complications of quantum chemical research that tend to be overlooked in discussions involving quantum computers. We estimate quantum computer resources that will be required for performing calculations on quantum computers with chemical accuracy for several types of molecules. In particular, we directly compare the resources and timings associated with classical and quantum computers for the molecules H$_2$ for increasing basis set sizes, and Cr$_2$ for a variety of complete active spaces (CAS) within the scope of the CASCI and CASSCF methods. The results obtained for the chromium dimer enable us to estimate the size of the active space at which computations of non-dynamic correlation on a quantum computer should take less time than analogous computations on a classical computer. Using this result, we speculate on the types of chemical applications for which the use of quantum computers would be both beneficial and relevant to industrial applications in the short term., Comment: 20 pages, 4 figures

The Quantum Approximate Optimization Algorithm (QAOA) by Farhi et al. is a quantum computational framework for solving quantum or classical optimization tasks. Here, we explore using QAOA for Binary Linear Least Squares (BLLS); a problem that can serve as a building block of several other hard problems in linear algebra, such as the Non-negative Binary Matrix Factorization (NBMF) and other variants of the Non-negative Matrix Factorization (NMF) problem. Most of the previous efforts in quantum computing for solving these problems were done using the quantum annealing paradigm. For the scope of this work, our experiments were done on noiseless quantum simulators, a simulator including a device-realistic noise-model, and two IBM Q 5-qubit machines. We highlight the possibilities of using QAOA and QAOA-like variational algorithms for solving such problems, where trial solutions can be obtained directly as samples, rather than being amplitude-encoded in the quantum wavefunction. Our numerics show that Simulated Annealing can outperform QAOA for BLLS at a QAOA depth of $p\leq3$ for the probability of sampling the ground state. Finally, we point out some of the challenges involved in current-day experimental implementations of this technique on cloud-based quantum computers., Comment: 18 pages, 8 figures, 2 tables

Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible. While variational quantum eigensolver (VQE) algorithms may already turn noisy intermediate scale quantum (NISQ) devices into useful machines, one has to make all efforts to use the scarce quantum resources as efficiently as possible. We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers and obtain a very resource efficient quantum simulation algorithm. While some accuracy is lost through the paired-electron approximation, we show that using the freed-up quantum resources for increasing the basis set can lead to more accurate results and reductions in the necessary number of quantum computing runs by several orders of magnitude, already for a simple system like lithium hydride. We also discuss an error mitigation scheme based on post-selection which shows an attractive scaling when the given Hamiltonian format is considered, increasing the viability of its NISQ implementation., Comment: 12 pages, 4 figures

Efficient transduction of electromagnetic signals between different frequency scales is an essential ingredient for modern communication technologies as well as for the emergent field of quantum information processing. Recent advances in waveguide photonics have enabled a breakthrough in light-matter coupling, where individual two-level emitters are strongly coupled to individual photons. Here we propose a scheme which exploits this coupling to boost the performance of transducers between low-frequency signals and optical fields operating at the level of individual photons. Specifically, we demonstrate how to engineer the interaction between quantum dots in waveguides to enable efficient transduction of electric fields coupled to quantum dots. Owing to the scalability and integrability of the solid-state platform, our transducer can potentially become a key building block of a quantum internet node. To demonstrate this, we show how it can be used as a coherent quantum interface between optical photons and a two-level system like a superconducting qubit., Comment: The maintext has 6 pages, two column and 4 figures

In a preceding paper we introduced a formalism to study the scattering of low intensity fields from a system of multi-level emitters embedded in a $3$D dielectric medium. Here we show how this photon-scattering relation can be used to analyze the scattering of single photons and weak coherent states from any generic multi-level quantum emitter coupled to a $1$D waveguide. The reduction of the photon-scattering relation to $1$D waveguides provides for the first time a direct solution of the scattering problem involving low intensity fields in the waveguide QED regime. To show how our formalism works, we consider examples of multi-level emitters and evaluate the transmitted and reflected field amplitude. Furthermore, we extend our study to include the dynamical response of the emitters for scattering of a weak coherent photon pulse. As our photon-scattering relation is based on the Heisenberg picture, it is quite useful for problems involving photo-detection in the waveguide architecture. We show this by considering a specific problem of state generation by photo-detection in a multi-level emitter, where our formalism exhibits its full potential. Since the considered emitters are generic, the $1$D results apply to a plethora of physical systems like atoms, ions, quantum dots, superconducting qubits, and nitrogen-vacancy centers coupled to a $1$D waveguide or transmission line., Comment: This is part-II of the series of papers "Photon Scattering from a System of Multi-Level Quantum Emitters.". It has 22 pages, two column and 15 figures

We introduce a formalism to solve the problem of photon scattering from a system of multi-level quantum emitters. Our approach provides a direct solution of the scattering dynamics. As such the formalism gives the scattered fields amplitudes in the limit of a weak incident intensity. Our formalism is equipped to treat both multi-emitter and multi-level emitter systems, and is applicable to a plethora of photon scattering problems including conditional state preparation by photo-detection. In this paper, we develop the general formalism for an arbitrary geometry. In the following paper (part II), we reduce the general photon scattering formalism to a form that is applicable to $1$-dimensional waveguides, and show its applicability by considering explicit examples with various emitter configurations., Comment: This is first part of a two part series of papers. It has 11 pages, double column, and one figure