Search

The linear combination of unitaries (LCU) method has proven to scale better than existing product formulas in simulating long time Hamiltonian dynamics. However, given the number of multi-control gate operations in the standard prepare-select-unprepare architecture of LCU, it is still resource-intensive to implement on the current quantum computers. In this work, we demonstrate LCU implementations on an ion trap quantum computer for calculating squared overlaps $|\langle \psi(t=0)|\psi(t>0)\rangle|^2$ of time-evolved states. This is achieved by an optimized LCU method, based on pre-selecting relevant unitaries, coupled with a compilation strategy which makes use of quantum multiplexor gates, leading to a significant reduction in the depth and number of two-qubit gates in circuits. For $L$ Pauli strings in a $n$-qubit-mapped Hamiltonian, we find a two-qubit gate count of $2^{\lceil log_2(L)\rceil}(2n+1)-n-2$. We test this approach by simulating a Rabi-Hubbard Hamiltonian.

The measurement of scalar products between two vectors is a common task in scientific computing and, by extension, in quantum computing. In this work, we introduce two alternative quantum circuits for computing scalar products with phase information, combining the structure of the swap test, the vacuum test, and the Hadamard test. These novel frameworks, called the zero-control and one-control tests, present different trade-offs between circuit depth and qubit count for accessing the scalar product between two quantum states. We demonstrate that our approach significantly reduces the gate count for large numbers of qubits and decreases the scaling of quantum requirements compared to the Hadamard test.

Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O$_2$ molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction., Comment: 20 pages, 7 figures

In this paper, we aim to broaden the spectrum of possible applications of quantum computers and use their capabilities to investigate effects in cavity quantum electrodynamics ("cavity QED"). Interesting application examples are material properties, multiphoton effects such as superradiance, systems with strong field-matter coupling, and others. For QED applications, experimental studies are challenging, and classical simulations are often expensive. Therefore, exploring the capabilities of quantum computers is of interest. Below we present a methodology for simulating a phase transition in a pair of coupled cavities that permit photon hopping. We map the spin and boson systems to separate parts of the register and use first-order Trotterization to time-propagate the wavefunction. The order parameter, which is the observable for the phase transition, is calculated by measuring the number operator and its square. We introduce a boson-to-qubit mapping to facilitate a multi-photon, multi-atom case study. Our mapping scheme is based on the inverse Holstein-Primakoff transformation. In the multi-photon regime, boson operators are expressed via higher-spin operators which are subsequently mapped on a circuit using Pauli operators. We use a Newton series expansion to enable rigorous treatment of the square root operator. We reproduce the results of classical simulations of a phase transition with a noiseless 6-qubit simulation. We find that the simulation can be performed with a modest amount of quantum resources. Finally, we perform simulations on noisy emulators and find that mitigation techniques are essential to distinguish signal from noise., Comment: 22 pages, 8 figures

Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have limitations in accuracy, especially for complex materials. Quantum computing advancements offer promise for precise ab-initio methods. We introduce a hybrid quantum-classical workflow to model chemical reactions on surfaces, demonstrated on nitrogen activation and dissociation on small Fe clusters and an iron surface. We decoupled key electronic structures using CASSCF, translated them into qubits, and estimated energies with quantum and classical simulations, showing potential for quantum computing in catalysis research as technology scales up., Comment: 15 pages, 19 figures

In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical Mean Field Theory, and demonstrate the calculation of Green's functions on Quantinuum's H1-1 trapped-ion quantum computer. Our approach involves a cumulant expansion of the Lanczos method, using Hamiltonian moments as measurable expectation values. This bypasses the need for a large overhead in the number of measurements due to repeated applications of the variational quantum eigensolver (VQE), and instead measures the expectation value of the moments with one set of measurement circuits. From the measured moments, the tridiagonalised Hamiltonian matrix can be computed, which in turn yields the Green's function via continued fractions. While we use a variational algorithm to prepare the ground state in this work, we note that the modularity of our implementation allows for other (non-variational) approaches to be used for the ground state., Comment: 20 pages, 12 figures

Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) within fuel cells. Consequently, the development of novel catalysts and a profound understanding of the underlying reactions have become of paramount importance. The complex nature of the ORR potential energy landscape and the presence of strong electronic correlations present challenges to atomistic modelling using classical computers. This scenario opens new avenues for the implementation of novel quantum computing workflows to address these molecular systems. Here, we present a pioneering study that combines classical and quantum computational approaches to investigate the ORR on pure platinum and platinum/cobalt surfaces. Our research demonstrates, for the first time, the feasibility of implementing this workflow on the H1-series trapped-ion quantum computer and identify the challenges of the quantum chemistry modelling of this reaction. The results highlight the involvement of strongly correlated species in the cobalt-containing catalyst, suggesting their potential as ideal candidates for showcasing quantum advantage in future applications., Comment: Main paper: 29 pages, 4 figures, Supplementary Material: 10 pages, 5 figures, 5 tables

The Quantum Singular Value Transformation (QSVT) is a technique that provides a unified framework for describing many of the quantum algorithms discovered to date. We implement a noise-free simulation of the technique to investigate how it can be used to perform matrix inversion, which is an important step in calculating the single-particle Green's function in the Lehmann representation. Due to the inverse function not being defined at zero, we explore the effect of approximating f(x)=1/x with a polynomial. This is carried out by calculating the single-particle Green's function of the two-site single-impurity Anderson model. We also propose a new circuit construction for the linear combination of unitaries block encoding technique, that reduces the number of single and two-qubit gates required., Comment: 22 pages, 16 Figures, quantum signal processing (QSP) phi angles in anc folder

Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental demonstration of QPE for chemistry problems remains challenging due to its large circuit depth and the lack of quantum resources to protect the hardware from noise with fully fault-tolerant protocols. In the present work, we take a step towards fault-tolerant quantum computing by demonstrating a QPE algorithm on a Quantinuum trapped-ion computer. We employ a Bayesian approach to QPE and introduce a routine for optimal parameter selection, which we combine with a $[[ n+2,n,2 ]]$ quantum error detection code carefully tailored to the hardware capabilities. As a simple quantum chemistry example, we take a hydrogen molecule represented by a two-qubit Hamiltonian and estimate its ground state energy using our QPE protocol. In the experiment, we use the quantum circuits containing as many as 920 physical two-qubit gates to estimate the ground state energy within $6\times 10^{-3}$ hartree of the exact value., Comment: 16 pages, 9 figures

The Transformer architecture is shown to provide a powerful machine transduction framework for online handwritten gestures corresponding to glyph strokes of natural language sentences. The attention mechanism is successfully used to create latent representations of an end-to-end encoder-decoder model, solving multi-level segmentation while also learning some language features and syntax rules. The additional use of a large decoding space with some learned Byte-Pair-Encoding (BPE) is shown to provide robustness to ablated inputs and syntax rules. The encoder stack was directly fed with spatio-temporal data tokens potentially forming an infinitely large input vocabulary, an approach that finds applications beyond that of this work. Encoder transfer learning capabilities is also demonstrated on several languages resulting in faster optimisation and shared parameters. A new supervised dataset of online handwriting gestures suitable for generic handwriting recognition tasks was used to successfully train a small transformer model to an average normalised Levenshtein accuracy of 96% on English or German sentences and 94% in French., Comment: 5 pages, 2 figures, 4 tables. arXiv admin note: substantial text overlap with arXiv:2211.02643

We propose an imaginary time equivalent of the well-established Pauli gadget primitive for Trotter-decomposed real time evolution, using mid-circuit measurements on a single ancilla qubit. Imaginary time evolution (ITE) is widely used for obtaining the ground state of a system on classical hardware, computing thermal averages, and as a component of quantum algorithms that perform non-unitary evolution. Near-term implementations on quantum hardware rely on heuristics, compromising their accuracy. As a result, there is growing interest in the development of more natively quantum algorithms. Since it is not possible to implement a non-unitary gate deterministically, we resort to the implementation of probabilistic imaginary time evolution (PITE) algorithms, which rely on a unitary quantum circuit to simulate a block encoding of the ITE operator - that is, they rely on successful ancillary measurements to evolve the system non-unitarily. Compared with previous PITE proposals, the suggested block encoding in this paper results in shorter circuits and is simpler to implement, requiring only a slight modification of the Pauli gadget primitive. This scheme was tested on the transverse Ising model and the fermionic Hubbard model and is demonstrated to converge to the ground state of the system., Comment: Added more explanation of the Pauli gadget primitive and motivation for using Trotter decompositions

We adapt a recent advance in resource-frugal quantum signal processing - the Quantum Eigenvalue Transform with Unitary matrices (QET-U) - to explore non-unitary imaginary time evolution on early fault-tolerant quantum computers using exactly emulated quantum circuits. We test strategies for optimising the circuit depth and the probability of successfully preparing the desired imaginary-time evolved states. For the task of ground state preparation, we confirm that the probability of successful post-selection is quadratic in the initial reference state overlap $\gamma$ as $O(\gamma^2)$. When applied instead to thermal state preparation, we show QET-U can directly estimate partition functions at exponential cost. Finally, we combine QET-U with Trotter product formula to perform non-normal Hamiltonian simulation in the propagation of Lindbladian open quantum system dynamics. We find that QET-U for non-unitary dynamics is flexible, intuitive and straightforward to use, and suggest ways for delivering quantum advantage in simulation tasks., Comment: 14 pages, 10 figures, minor corrections and updated citations