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Van der Waals encapsulation of two-dimensional materials within hexagonal boron nitride (h-BN) stacks has proven to be a promising way to create ultrahigh-performance electronic devices. However, contemporary approaches for achieving van der Waals encapsulation, which involve artificial layer stacking using mechanical transfer techniques, are difficult to control, prone to contamination, and unscalable. Here, we report on the transfer-free direct growth of high-quality graphene nanoribbons (GNRs) within h-BN stacks. The as-grown embedded GNRs exhibit highly desirable features being ultralong (up to 0.25 mm), ultranarrow ( < 5 nm), and homochiral with zigzag edges. Our atomistic simulations reveal that the mechanism underlying the embedded growth involves ultralow GNR friction when sliding between AA'-stacked h-BN layers. Using the grown structures, we demonstrate the transfer-free fabrication of embedded GNR field-effect devices that exhibit excellent performance at room temperature with mobilities of up to 4,600 $cm^{2} V^{-1} s^{-1}$ and on-off ratios of up to $10^{6}$. This paves the way to the bottom-up fabrication of high-performance electronic devices based on embedded layered materials.

Machine learning has emerged recently as a powerful tool for predicting properties of quantum many-body systems. For many ground states of gapped Hamiltonians, generative models can learn from measurements of a single quantum state to reconstruct the state accurately enough to predict local observables. Alternatively, classification and regression models can predict local observables by learning from measurements on different but related states. In this work, we combine the benefits of both approaches and propose the use of conditional generative models to simultaneously represent a family of states, learning shared structures of different quantum states from measurements. The trained model enables us to predict arbitrary local properties of ground states, even for states not included in the training data, without necessitating further training for new observables. We first numerically validate our approach on 2D random Heisenberg models using simulations of up to 45 qubits. Furthermore, we conduct quantum simulations on a neutral-atom quantum computer and demonstrate that our method can accurately predict the quantum phases of square lattices of 13$\times$13 Rydberg atoms., Comment: 10 pages, 14 figures, 5 pages appendix. Open-source code is available at https://github.com/PennyLaneAI/generative-quantum-states

Graphene nanoribbons (GNRs) with widths of a few nanometres are promising candidates for future nano-electronic applications due to their structurally tunable bandgaps, ultrahigh carrier mobilities, and exceptional stability. However, the direct growth of micrometre-long GNRs on insulating substrates, which is essential for the fabrication of nano-electronic devices, remains an immense challenge. Here, we report the epitaxial growth of GNRs on an insulating hexagonal boron nitride (h-BN) substrate through nanoparticle-catalysed chemical vapor deposition (CVD). Ultra-narrow GNRs with lengths of up to 10 {\mu}m are synthesized. Remarkably, the as-grown GNRs are crystallographically aligned with the h-BN substrate, forming one-dimensional (1D) moir\'e superlattices. Scanning tunnelling microscopy reveals an average width of 2 nm and a typical bandgap of ~1 eV for similar GNRs grown on conducting graphite substrates. Fully atomistic computational simulations support the experimental results and reveal a competition between the formation of GNRs and carbon nanotubes (CNTs) during the nucleation stage, and van der Waals sliding of the GNRs on the h-BN substrate throughout the growth stage. Our study provides a scalable, single-step method for growing micrometre-long narrow GNRs on insulating substrates, thus opening a route to explore the performance of high-quality GNR devices and the fundamental physics of 1D moir\'e superlattices.

We present a framework for differentiable quantum transforms. Such transforms are metaprograms capable of manipulating quantum programs in a way that preserves their differentiability. We highlight their potential with a set of relevant examples across quantum computing (gradient computation, circuit compilation, and error mitigation), and implement them using the transform framework of PennyLane, a software library for differentiable quantum programming. In this framework, the transforms themselves are differentiable and can be parametrized and optimized, which opens up the possibility of improved quantum resource requirements across a spectrum of tasks., Comment: 18 pages, 5 figures

This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method. A flagship feature in PennyLane is the differentiable Hartree-Fock solver, allowing users to compute exact gradients of molecular Hamiltonians with respect to nuclear coordinates and basis set parameters. PennyLane provides specialized operations for quantum chemistry, including excitation gates as Givens rotations and templates for quantum chemistry circuits. Moreover, built-in simulators exploit sparse matrix techniques for representing molecular Hamiltonians that lead to fast simulation for quantum chemistry applications. In combination with PennyLane's existing methods for constructing, optimizing, and executing circuits, these methods allow users to implement a wide range of quantum algorithms for quantum chemistry. We discuss how PennyLane can be used to implement variational algorithms for calculating ground-state energies, excited-state energies, and energy derivatives, all of which can be differentiated with respect to both circuit and Hamiltonian parameters. We provide an example workflow describing how to jointly optimize circuit parameters, nuclear coordinates, and basis set parameters for quantum chemistry algorithms. We discuss a functionality for reducing the number of qubits by using symmetries and explain how PennyLane can be used to estimate quantum resources needed to implement several quantum algorithms. By combining insights from quantum computing, computational chemistry, and machine learning, PennyLane is the first library for differentiable quantum computational chemistry.

Variational quantum algorithms are ubiquitous in applications of noisy intermediate-scale quantum computers. Due to the structure of conventional parametrized quantum gates, the evaluated functions typically are finite Fourier series of the input parameters. In this work, we use this fact to derive new, general parameter-shift rules for single-parameter gates, and provide closed-form expressions to apply them. These rules are then extended to multi-parameter quantum gates by combining them with the stochastic parameter-shift rule. We perform a systematic analysis of quantum resource requirements for each rule, and show that a reduction in resources is possible for higher-order derivatives. Using the example of the quantum approximate optimization algorithm, we show that the generalized parameter-shift rule can reduce the number of circuit evaluations significantly when computing derivatives with respect to parameters that feed into many gates. Our approach additionally reproduces reconstructions of the evaluated function up to a chosen order, leading to known generalizations of the Rotosolve optimizer and new extensions of the quantum analytic descent optimization algorithm., Comment: 26 pages, 5 figures; Publication version in Quantum

Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum algorithm for finding the most stable structure of a molecule by explicitly considering the parametric dependence of the electronic Hamiltonian on the nuclear coordinates. The equilibrium geometry of the molecule is obtained by minimizing a more general cost function that depends on both the quantum circuit and the Hamiltonian parameters, which are simultaneously optimized at each step. The algorithm is applied to find the equilibrium geometries of the $\mathrm{H}_2$, $\mathrm{H}_3^+$, $\mathrm{BeH}_2$ and $\mathrm{H}_2\mathrm{O}$ molecules. The quantum circuits used to prepare the electronic ground state for each molecule were designed using an adaptive algorithm where excitation gates in the form of Givens rotations are selected according to the norm of their gradient. All quantum simulations are performed using the PennyLane library for quantum differentiable programming. The optimized geometrical parameters for the simulated molecules show an excellent agreement with their counterparts computed using classical quantum chemistry methods., Comment: 7 pages, 4 figures, 1 codeblock

Bosonic qubits are a promising route to building fault-tolerant quantum computers on a variety of physical platforms. Studying the performance of bosonic qubits under realistic gates and measurements is challenging with existing analytical and numerical tools. We present a novel formalism for simulating classes of states that can be represented as linear combinations of Gaussian functions in phase space. This formalism allows us to analyze and simulate a wide class of non-Gaussian states, transformations and measurements. We demonstrate how useful classes of bosonic qubits -- Gottesman-Kitaev-Preskill (GKP), cat, and Fock states -- can be simulated using this formalism, opening the door to investigating the behaviour of bosonic qubits under Gaussian channels and measurements, non-Gaussian transformations such as those achieved via gate teleportation, and important non-Gaussian measurements such as threshold and photon-number detection. Our formalism enables simulating these situations with levels of accuracy that are not feasible with existing methods. Finally, we use a method informed by our formalism to simulate circuits critical to the study of fault-tolerant quantum computing with bosonic qubits but beyond the reach of existing techniques. Specifically, we examine how finite-energy GKP states transform under realistic qubit phase gates; interface with a CV cluster state; and transform under non-Clifford T gate teleportation using magic states. We implement our simulation method as a part of the open-source Strawberry Fields Python library., Comment: Code available at: https://github.com/XanaduAI/strawberryfields. Documentation available at: https://strawberryfields.readthedocs.io/en/latest/. Tutorials available at: https://strawberryfields.ai/photonics/demonstrations.html

Growing interest in quantum computing for practical applications has led to a surge in the availability of programmable machines for executing quantum algorithms. Present day photonic quantum computers have been limited either to non-deterministic operation, low photon numbers and rates, or fixed random gate sequences. Here we introduce a full-stack hardware-software system for executing many-photon quantum circuits using integrated nanophotonics: a programmable chip, operating at room temperature and interfaced with a fully automated control system. It enables remote users to execute quantum algorithms requiring up to eight modes of strongly squeezed vacuum initialized as two-mode squeezed states in single temporal modes, a fully general and programmable four-mode interferometer, and genuine photon number-resolving readout on all outputs. Multi-photon detection events with photon numbers and rates exceeding any previous quantum optical demonstration on a programmable device are made possible by strong squeezing and high sampling rates. We verify the non-classicality of the device output, and use the platform to carry out proof-of-principle demonstrations of three quantum algorithms: Gaussian boson sampling, molecular vibronic spectra, and graph similarity.

Quantum classifiers are trainable quantum circuits used as machine learning models. The first part of the circuit implements a quantum feature map that encodes classical inputs into quantum states, embedding the data in a high-dimensional Hilbert space; the second part of the circuit executes a quantum measurement interpreted as the output of the model. Usually, the measurement is trained to distinguish quantum-embedded data. We propose to instead train the first part of the circuit -- the embedding -- with the objective of maximally separating data classes in Hilbert space, a strategy we call quantum metric learning. As a result, the measurement minimizing a linear classification loss is already known and depends on the metric used: for embeddings separating data using the l1 or trace distance, this is the Helstrom measurement, while for the l2 or Hilbert-Schmidt distance, it is a simple overlap measurement. This approach provides a powerful analytic framework for quantum machine learning and eliminates a major component in current models, freeing up more precious resources to best leverage the capabilities of near-term quantum information processors., Comment: 11 pages, 6 figures; tutorial available at https://pennylane.ai/qml/app/tutorial_embeddings_metric_learning.html [Version 2 contains minor update]

Quantum walks (QW) are of crucial importance in the development of quantum information processing algorithms. Recently, several quantum algorithms have been proposed to implement network analysis, in particular to rank the centrality of nodes in networks represented by graphs. Employing QW in centrality ranking is advantageous comparing to certain widely used classical algorithms (e.g. PageRank) because QW approach can lift the vertex rank degeneracy in certain graphs. However, it is challenging to implement a directed graph via QW, since it corresponds to a non-Hermitian Hamiltonian and thus cannot be accomplished by conventional QW. Here we report the realizations of centrality rankings of both a three-vertex and four-vertex directed graphs with parity-time (PT) symmetric quantum walks. To achieve this, we use high-dimensional photonic quantum states, optical circuitries consisting of multiple concatenated interferometers and dimension dependent loss. Importantly, we demonstrate the advantage of QW approach experimentally by breaking the vertex rank degeneracy in a four-vertex graph. Our work shows that PT-symmetric quantum walks may be useful for realizing advanced algorithm in a quantum network.

We extend the concept of transfer learning, widely applied in modern machine learning algorithms, to the emerging context of hybrid neural networks composed of classical and quantum elements. We propose different implementations of hybrid transfer learning, but we focus mainly on the paradigm in which a pre-trained classical network is modified and augmented by a final variational quantum circuit. This approach is particularly attractive in the current era of intermediate-scale quantum technology since it allows to optimally pre-process high dimensional data (e.g., images) with any state-of-the-art classical network and to embed a select set of highly informative features into a quantum processor. We present several proof-of-concept examples of the convenient application of quantum transfer learning for image recognition and quantum state classification. We use the cross-platform software library PennyLane to experimentally test a high-resolution image classifier with two different quantum computers, respectively provided by IBM and Rigetti., Comment: Accepted in Quantum. Code available at: https://github.com/XanaduAI/quantum-transfer-learning

Gaussian Boson Sampling (GBS) is a near-term platform for photonic quantum computing. Recent efforts have led to the discovery of GBS algorithms with applications to graph-based problems, point processes, and molecular vibronic spectra in chemistry. The development of dedicated quantum software is a key enabler in permitting users to program devices and implement algorithms. In this work, we introduce a new applications layer for the Strawberry Fields photonic quantum computing library. The applications layer provides users with the necessary tools to design and implement algorithms using GBS with only a few lines of code. This paper serves a dual role as an introduction to the software, supported with example code, and also a review of the current state of the art in GBS algorithms., Comment: Code available at https://github.com/XanaduAI/strawberryfields/ and documentation available at https://strawberryfields.readthedocs.io/

Increasing luminosity at the Large Hadron Collider (LHC) poses a challenge for primary vertex reconstruction in the ATLAS experiment. A rate of 70 or more inelastic proton-proton collisions per beam crossing was observed during the recently-completed Run 2 and even higher vertex density, or pile-up, is expected in Run 3. To meet this challenge, ATLAS has developed new tools: a Gaussian track density seed finder and an adaptive multi-vertex finder. The former constructs a simple but powerful analytic model of the track density along the beam axis to locate candidate vertices, and the latter applies a global approach to vertex finding and fitting, allowing vertices to compete for nearby tracks. These proceedings document the strategy, optimization and preliminary performance of this new vertex reconstruction software, highlighting improvements in vertex finding efficiency, purity and spatial resolution under Run 3 pile-up conditions., Comment: Submitted to the proceedings of "Connecting the Dots and Workshop on Intelligent Tracks (CTD/WIT 2019)"; 6 pages, 10 figures

A quantum generalization of Natural Gradient Descent is presented as part of a general-purpose optimization framework for variational quantum circuits. The optimization dynamics is interpreted as moving in the steepest descent direction with respect to the Quantum Information Geometry, corresponding to the real part of the Quantum Geometric Tensor (QGT), also known as the Fubini-Study metric tensor. An efficient algorithm is presented for computing a block-diagonal approximation to the Fubini-Study metric tensor for parametrized quantum circuits, which may be of independent interest., Comment: 15 pages, 4 figures

We consider conditional photonic non-Gaussian state preparation using multimode Gaussian states and photon-number-resolving detectors in the presence of photon loss. While simulation of such state preparation is often computationally challenging, we show that obtaining the required multimode Gaussian state Fock matrix elements can be reduced to the computation of matrix functions known as loop hafnians, and develop a tailored algorithm for their calculation that is faster than previously known methods. As an example of its utility, we use our algorithm to explore the loss parameter space for three specific non-Gaussian state preparation schemes: Fock state heralding, cat state heralding, and weak cubic-phase state heralding. We confirm that these schemes are fragile with respect to photon loss, yet find that there are regions in the loss parameter space that are potentially accessible in an experimental setting which correspond to heralded states with non-zero non-Gaussianity., Comment: 12 pages, 6 figs. Source code available at https://github.com/XanaduAI/realistic-quantum-states

An important application for near-term quantum computing lies in optimization tasks, with applications ranging from quantum chemistry and drug discovery to machine learning. In many settings --- most prominently in so-called parametrized or variational algorithms --- the objective function is a result of hybrid quantum-classical processing. To optimize the objective, it is useful to have access to exact gradients of quantum circuits with respect to gate parameters. This paper shows how gradients of expectation values of quantum measurements can be estimated using the same, or almost the same, architecture that executes the original circuit. It generalizes previous results for qubit-based platforms, and proposes recipes for the computation of gradients of continuous-variable circuits. Interestingly, in many important instances it is sufficient to run the original quantum circuit twice while shifting a single gate parameter to obtain the corresponding component of the gradient. More general cases can be solved by conditioning a single gate on an ancilla.

PennyLane is a Python 3 software framework for differentiable programming of quantum computers. The library provides a unified architecture for near-term quantum computing devices, supporting both qubit and continuous-variable paradigms. PennyLane's core feature is the ability to compute gradients of variational quantum circuits in a way that is compatible with classical techniques such as backpropagation. PennyLane thus extends the automatic differentiation algorithms common in optimization and machine learning to include quantum and hybrid computations. A plugin system makes the framework compatible with any gate-based quantum simulator or hardware. We provide plugins for hardware providers including the Xanadu Cloud, Amazon Braket, and IBM Quantum, allowing PennyLane optimizations to be run on publicly accessible quantum devices. On the classical front, PennyLane interfaces with accelerated machine learning libraries such as TensorFlow, PyTorch, JAX, and Autograd. PennyLane can be used for the optimization of variational quantum eigensolvers, quantum approximate optimization, quantum machine learning models, and many other applications., Comment: Code available at https://github.com/XanaduAI/pennylane/ . Significant contributions to the code (new features, new plugins, etc.) will be recognized by the opportunity to be a co-author on this paper

We introduce a connection between a near-term quantum computing device, specifically a Gaussian boson sampler, and the graph isomorphism problem. We propose a scheme where graphs are encoded into quantum states of light, whose properties are then probed with photon-number-resolving detectors. We prove that the probabilities of different photon-detection events in this setup can be combined to give a complete set of graph invariants. Two graphs are isomorphic if and only if their detection probabilities are equivalent. We present additional ways that the measurement probabilities can be combined or coarse-grained to make experimental tests more amenable. We benchmark these methods with numerical simulations on the Titan supercomputer for several graph families: pairs of isospectral nonisomorphic graphs, isospectral regular graphs, and strongly regular graphs., Comment: Close to the published version

We introduce photonic architectures for universal quantum computation. The first step is to produce a resource state which is a superposition of the first four Fock states with a probability $\geq 10^{-2}$, an increase by a factor of $10^4$ over standard sequential photon-subtraction techniques. The resource state is produced with near-perfect fidelity from a quantum gadget that uses displaced squeezed vacuum states, interferometers and photon-number resolving detectors. The parameters of this gadget are trained using machine learning algorithms for variational circuits. We discuss in detail various aspects of the non-Gaussian state preparation resulting from the numerical experiments. We then propose a notion of resource farms where these gadgets are stacked in parallel, to increase the success probability further. We find a trade-off between the success probability of the farm, the error tolerance, and the number of gadgets. Using the resource states in conventional gate teleportation techniques we can then implement weak tuneable cubic phase gates. The numerical tools that have been developed could potentially be useful for other applications in photonics as well., Comment: 11 pages, 10 figs. Source code: https://github.com/XanaduAI/constrained-quantum-learning

We show how techniques from machine learning and optimization can be used to find circuits of photonic quantum computers that perform a desired transformation between input and output states. In the simplest case of a single input state, our method discovers circuits for preparing a desired quantum state. In the more general case of several input and output relations, our method obtains circuits that reproduce the action of a target unitary transformation. We use a continuous-variable quantum neural network as the circuit architecture. The network is composed of several layers of optical gates with variable parameters that are optimized by applying automatic differentiation using the TensorFlow backend of the Strawberry Fields photonic quantum computer simulator. We demonstrate the power and versatility of our methods by learning how to use short-depth circuits to synthesize single photons, Gottesman-Kitaev-Preskill states, NOON states, cubic phase gates, random unitaries, cross-Kerr interactions, as well as several other states and gates. We routinely obtain high fidelities above 99\% using short-depth circuits, typically consisting of a few hundred gates. The circuits are obtained automatically by simply specifying the target state or gate and running the optimization algorithm., Comment: 13 pages, 14 figures. Source code for the algorithms employed in this paper is available at https://github.com/XanaduAI/quantum-learning

We introduce Strawberry Fields, an open-source quantum programming architecture for light-based quantum computers, and detail its key features. Built in Python, Strawberry Fields is a full-stack library for design, simulation, optimization, and quantum machine learning of continuous-variable circuits. The platform consists of three main components: (i) an API for quantum programming based on an easy-to-use language named Blackbird; (ii) a suite of three virtual quantum computer backends, built in NumPy and TensorFlow, each targeting specialized uses; and (iii) an engine which can compile Blackbird programs on various backends, including the three built-in simulators, and -- in the near future -- photonic quantum information processors. The library also contains examples of several paradigmatic algorithms, including teleportation, (Gaussian) boson sampling, instantaneous quantum polynomial, Hamiltonian simulation, and variational quantum circuit optimization., Comment: Try the Strawberry Fields Interactive website, located at http://strawberryfields.ai . Source code available at https://github.com/XanaduAI/strawberryfields. Accepted in Quantum

Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due to the prohibitive amount of domain knowledge required in both the area of chemistry and quantum algorithms. To help bridge this gap and open the field to more researchers, we have developed the OpenFermion software package (www.openfermion.org). OpenFermion is an open-source software library written largely in Python under an Apache 2.0 license, aimed at enabling the simulation of fermionic models and quantum chemistry problems on quantum hardware. Beginning with an interface to common electronic structure packages, it simplifies the translation between a molecular specification and a quantum circuit for solving or studying the electronic structure problem on a quantum computer, minimizing the amount of domain expertise required to enter the field. The package is designed to be extensible and robust, maintaining high software standards in documentation and testing. This release paper outlines the key motivations behind design choices in OpenFermion and discusses some basic OpenFermion functionality which we believe will aid the community in the development of better quantum algorithms and tools for this exciting area of research., Comment: 22 pages

Network centrality has important implications well beyond its role in physical and information transport analysis; as such, various quantum walk-based algorithms have been proposed for measuring network vertex centrality. In this work, we propose a continuous-time quantum walk algorithm for determining vertex centrality, and show that it generalizes to arbitrary graphs via a statistical analysis of randomly generated scale-free and Erd\H{o}s-R\'enyi networks. As a proof of concept, the algorithm is detailed on a 4-vertex star graph and physically implemented via linear optics, using spatial and polarization degrees of freedoms of single photons. This paper reports the first successful physical demonstration of a quantum centrality algorithm., Comment: To appear in Physical Review A

We demonstrate that the stray magnetic field generated beneath magnetic vortex cores can be used to generate nano-scale, localized pinning sites for magnetic domain walls in an underlying, perpendicularly magnetized nanostrip. Moreover, the pinning strength can be tuned by toggling the vortex core polarity. Indeed, switching the core polarity so that it is aligned with the magnetization of the expanding domain (rather than against it) can be used to reduce the vortex-mediated wall depinning field by between 40% and 90%, depending on the system geometry. Significant reductions in the depinning field can also be obtained in narrow strips by shifting the core away from the strip's center., Comment: 6 pages, 5 figures