arXiv subjects

Scott E. Smart

Publications and source records attributed to Scott E. Smart.

At least 19 recordsLinked to original sources

arXiv2025

Tunable Non-Gaussian Mechanical States in a Strongly Coupled Hybrid Quantum System

Quantum states of motion are critical components in the second quantum revolution. We investigate the generation and control of non-Gaussian motional states in a tripartite hybrid quantum system consisting of a collection of qubits coupled to a mechanical resonator, which in turn interacts with an externally driven photonic cavity. This hybrid architecture provides a versatile platform for quantum control by integrating nonlinear interactions and multiple control parameters. Operating in the strong coupling regime, we study the transient dynamics resulting from a time-dependent external drive that has a boxcar profile. Starting from coherent states in both the mechanical and cavity subsystems, we show that this drive protocol, combined with time-independent interaction and frequency configurations, leads to the emergence of highly non-Gaussian quantum states in the intermediary mechanical degree of freedom. These states are characterized by a pronounced negative volume in the Wigner quasi-probability distribution and enhanced quantum Fisher information, indicative of their quantum utility. We systematically analyze the impact of the qubit phase, interaction strengths, and drive parameters on the degree of non-Gaussianity. Our findings underscore the tunability and richness of this hybrid platform, paving the way for advanced quantum state engineering and applications in quantum sensing, metrology, and information processing.

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arXiv2025

Unitary Dilation Strategy Towards Efficient and Exact Simulation of Non-Unitary Quantum Evolutions

Simulating quantum systems with their environments often requires non-unitary operations, and mapping these to quantum devices often involves expensive dilations or prohibitive measurement costs to achieve desired precisions. Building on prior work with a finite-differences strategy, we introduce an efficient and exact single-ancilla unitary decomposition technique that addresses these challenges. Our approach is based on Lagrange-Sylvester interpolation, akin to analytical differentiation techniques for functional interpolation. As a result, we can exactly express any arbitrary non-unitary operator with no finite approximation error using an easily computable decomposition. This can lead to several orders of magnitude reduction in the measurement cost, which is highly desirable for practical quantum computations of open systems.

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arXiv2025

Learning Orthogonal Random Unitary Channels with Contracted Quantum Approaches and Simplex Optimization

Random (mixed) unitary channels describe an important subset of quantum channels, which are commonly used in quantum information, noise modeling, and quantum error mitigation. Despite their usefulness, there is substantial complexity in characterizing or identifying generic random unitary channels. We present a procedure for learning a class of random unitary channels on orthogonal unitary bases on a quantum computer utilizing Pauli learning and a contracted quantum learning procedure. Our approach involves a multi-objective, Pauli- and unitary-based minimization, and allows for learning locally equivalent channels. We demonstrate our approach for varying degrees of noise and investigate the scalability of these approaches, particularly with sparse noise models.

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arXiv2024

Simulation of open quantum systems via low-depth convex unitary evolutions

Simulating physical systems on quantum devices is one of the most promising applications of quantum technology. Current quantum approaches to simulating open quantum systems are still practically challenging on NISQ-era devices, because they typically require ancilla qubits and extensive controlled sequences. In this work, we propose a hybrid quantum-classical approach for simulating a class of open system dynamics called random-unitary channels. These channels naturally decompose into a series of convex unitary evolutions, which can then be efficiently sampled and run as independent circuits. The method does not require deep ancilla frameworks and thus can be implemented with lower noise costs. We implement simulations of open quantum systems up to dozens of qubits and with large channel ranks.

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arXiv2024

Quantum Simulation via Stochastic Combination of Unitaries

Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit dilations. This naturally enables simulations of open systems, which we demonstrate by preparing damped many-qubit GHZ states on ibm_hanoi. The technique further inspires two Hamiltonian simulation algorithms with gate counts that are asymptotically independent of the spectral precision target, reducing resource requirements by several orders of magnitude for a benchmark system.

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arXiv2024

Quantum Algorithms and Applications for Open Quantum Systems

Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction of static and dynamic molecular properties. In recent years, quantum algorithms have been leveraged for the computation of open quantum systems as the predicted quantum advantage of quantum devices over classical ones may allow previously inaccessible applications. Accomplishing this goal will require input and expertise from different research perspectives, as well as the training of a diverse quantum workforce, making a compilation of current quantum methods for treating open quantum systems both useful and timely. In this Review, we first provide a succinct summary of the fundamental theory of open quantum systems and then delve into a discussion on recent quantum algorithms. We conclude with a discussion of pertinent applications, demonstrating the applicability of this field to realistic chemical, biological, and material systems.

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arXiv2024

Simulating Chemistry on Bosonic Quantum Devices

Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum simulator. The simulation of chemical structure and dynamics can then be achieved by representing or mapping the system Hamiltonians in terms of bosonic operators. In this perspective, we review recent progress and future potential of using bosonic quantum devices for addressing a wide range of challenging chemical problems, including the calculation of molecular vibronic spectra, the simulation of gas-phase and solution-phase adiabatic and nonadiabatic chemical dynamics, the efficient solution of molecular graph theory problems, and the calculations of electronic structure.

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arXiv2024

Many-Body Eigenstates from Quantum Manifold Optimization

Quantum computing offers several new pathways toward finding many-body eigenstates, with variational approaches being some of the most flexible and near-term oriented. These require particular parameterizations of the state, and for solving multiple eigenstates must incorporate orthogonality. In this work, we use techniques from manifold optimization to arrive at solutions of the many-body eigenstate problem via direct minimization over the Stiefel and Grassmannian manifolds, avoiding parameterizations of the states and allowing for multiple eigenstates to be simultaneously calculated. These Riemannian manifolds naturally encode orthogonality constraints and have efficient quantum representations of the states and tangent vectors. We provide example calculations for quantum many-body molecular systems and discuss different pathways for solving the multiple eigenstate problem.

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arXiv2023

Cavity-Mediated Molecular Entanglement and Generation of Non-Classical States of Light

The generation and control of entanglement in a quantum mechanical system is a critical element of nearly all quantum applications. Molecular systems are a promising candidate, with numerous degrees of freedom able to be targeted. However, knowledge of inter-system entanglement mechanisms in such systems is limited. In this work, we demonstrate the generation of entanglement between vibrational degrees of freedom in molecules via strong coupling to a cavity mode driven by a weak coherent field. In a bi-molecular system, we show entanglement can not only be generated between the cavity and molecular system, but also between molecules. This process also results in the generation of non-classical states of light, providing potential pathways for harnessing entanglement in molecular systems.

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arXiv2023

Many-Body Excited States with a Contracted Quantum Eigensolver

Calculating ground and excited states is an exciting prospect for near-term quantum computing applications, and accurate and efficient algorithms are needed to assess viable directions. We develop an excited state approach based on the contracted quantum eigensolver (ES-CQE), which iteratively attempts to find a solution to a contraction of the Schr{ö}dinger equation projected onto a subspace, and does not require a priori information on the system. We focus on the anti-Hermitian portion of the equation, leading to a two-body unitary ansatz. We investigate the role of symmetries, initial states, constraints, and overall performance within the context of the model rectangular ${\rm H}_4$ system. We show the ES-CQE achieves near-exact accuracy across the majority of states, covering regions of strong and weak electron correlation, while also elucidating challenging instances for two-body unitary ansatz.

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arXiv2023

Verifiably Exact Solution of the Electronic Schrödinger Equation on Quantum Devices

Quantum computers have the potential for an exponential speedup of classical molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) algorithms are intractable on current hardware while variational quantum eigensolvers (VQE) are dependent upon approximate wave functions without guaranteed convergence. In this Article we present an algorithm that yields verifiably exact solutions of the many-electron Schrödinger equation. Rather than solve the Schrödinger equation directly, we solve its contraction over all electrons except two, known as the contracted Schrödinger equation (CSE). The CSE generates an exact wave function ansatz, constructed from a product of two-body-based non-unitary transformations, that scales polynomially with molecular size and hence, provides a potentially exponential acceleration of classical molecular electronic structure calculations on ideal quantum devices. We demonstrate the algorithm on both quantum simulators and noisy quantum computers with applications to H$_{2}$ dissociation and the rectangle-to-square transition in H$_{4}$. The CSE quantum algorithm, which is a type of contracted quantum eigensolver (CQE), provides a significant step towards realizing verifiably accurate but scalable molecular simulations on quantum devices.

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arXiv2022

Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization

A contracted quantum eigensolver (CQE) finds a solution to the many-electron Schrödinger equation by solving its integration (or contraction) to the 2-electron space -- a contracted Schrödinger equation (CSE) -- on a quantum computer. When applied to the anti-Hermitian part of the CSE (ACSE), the CQE iterations optimize the wave function with respect to a general product ansatz of two-body exponential unitary transformations that can exactly solve the Schrödinger equation. In this work, we accelerate the convergence of the CQE and its wavefunction ansatz via tools from classical optimization theory. By treating the CQE algorithm as an optimization in a local parameter space, we can apply quasi-second-order optimization techniques, such as quasi-Newton approaches or non-linear conjugate gradient approaches. Practically these algorithms result in superlinear convergence of the wavefunction to a solution of the ACSE. Convergence acceleration is important because it can both minimize the accumulation of noise on near-term intermediate-scale quantum (NISQ) computers and achieve highly accurate solutions on future fault-tolerant quantum devices. We demonstrate the algorithm, as well as some heuristic implementations relevant for cost-reduction considerations, comparisons with other common methods such as variational quantum eigensolvers, and a fermionic-encoding-free form of the CQE.

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arXiv2022

Many-Fermion Simulation from the Contracted Quantum Eigensolver without Fermionic Encoding of the Wave Function

Quantum computers potentially have an exponential advantage over classical computers for the quantum simulation of many-fermion quantum systems. Nonetheless, fermions are more expensive to simulate than bosons due to the fermionic encoding -- a mapping by which the qubits are encoded with fermion statistics. Here we generalize the contracted quantum eigensolver (CQE) to avoid fermionic encoding of the wave function. In contrast to the variational quantum eigensolver, the CQE solves for a many-fermion stationary state by minimizing the contraction (projection) of the Schrödinger equation onto two fermions. We avoid fermionic encoding of the wave function by contracting the Schrödinger equation onto an unencoded pair of particles. Solution of the resulting contracted equation by a series of unencoded two-body exponential transformations generates an unencoded wave function from which the energy and two-fermion reduced density matrix (2-RDM) can be computed. We apply the unencoded and the encoded CQE algorithms to the hydrogen fluoride molecule, the dissociation of oxygen O$_{2}$, and a series of hydrogen chains. Both algorithms show comparable convergence towards the exact ground-state energies and 2-RDMs, but the unencoded algorithm has computational advantages in terms of state preparation and tomography.

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arXiv2021

Quantum Simulation of Molecules without Fermionic Encoding of the Wave Function

Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the energy can be expressed as a functional of the two-electron reduced density matrix (2-RDM) where the 2-RDM is a unique functional of the unencoded $N$-qubit-particle wave function. Contrasts are made with current hardware-efficient methods. An application to computing the ground-state energy and 2-RDM of H$_{4}$ is presented.

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arXiv2021

Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation

While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation presents a promising pathway toward a quantum advantage in the computation of molecular electronic structure. Such hybrid algorithms treat the exponentially scaling part of the calculation -- the static (multireference) correlation -- on the quantum computer and the non-exponentially scaling part -- the dynamic correlation -- on the classical computer. While a variety of such algorithms have been proposed, due to the dependence on the wave function of most classical methods for dynamic correlation, the development of easy-to-use classical post-processing implementations has been limited. Here we present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer from a critically important simulation of the static correlation on the quantum computer. Significantly, for the all-electron calculations we circumvent the wave function by using density-matrix methods that only require input of the statically correlated two-electron reduced density matrix (2-RDM), which can be efficiently measured in the quantum simulation. Although the algorithm is completely general, we test it with two classical 2-RDM methods, the anti-Hermitian contracted Schrödinger equation (ACSE) theory and multiconfiguration pair-density functional theory (MC-PDFT), using the recently developed quantum ACSE method for the simulation of the statically correlated 2-RDM. We obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby, demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.

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arXiv2021

Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver

The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (presented in Phys. Rev. Lett. 126, 070504 (2021)) in which a contraction of the Schrödinger equation is solved for the two-electron reduced density matrix (2-RDM) to resolve the energy splittings of ortho-, meta-, and para-isomers of benzyne ${\textrm C_6} {\textrm H_4}$. In contrast to the traditional variational quantum eigensolver, the contracted quantum eigensolver solves an integration (or contraction) of the many-electron Schrödinger equation onto the two-electron space. The quantum solution of the anti-Hermitian part of the contracted Schrödinger equation (qACSE) provides a scalable approach with variational parameters that has its foundations in 2-RDM theory. Experimentally, a variety of error mitigation strategies enable the calculation, including a linear shift in the 2-RDM targeting the iterative nature of the algorithm as well as a projection of the 2-RDM onto the convex set of approximately $N$-representable 2-RDMs defined by the 2-positive (DQG) $N$-representability conditions. The relative energies exhibit single-digit millihartree errors, capturing a large part of the electron correlation energy, and the computed natural orbital occupations reflect the significant differences in the electron correlation of the isomers.

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arXiv2021

Lowering Tomography Costs in Quantum Simulation with a Symmetry Projected Operator Basis

Measurement in quantum simulations provides a means for extracting meaningful information from a complex quantum state, and for quantum computing reducing the complexity of measurement will be vital for near-term applications. For most quantum simulations, the targeted state will obey a number of symmetries inherent to the system Hamiltonian. We obtain a alternative symmetry projected basis of measurement that reduces the number of measurements needed. Our scheme can be implemented at no additional cost on a quantum computer, can be implemented under a variety of measurement or tomography schemes, and is fairly resilient under noise.

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arXiv2021

Relaxation of a Stationary State on a Quantum Computer Yields Unique Spectroscopic Fingerprint of the Computer's Noise

Quantum computing has the potential to revolutionize computing for certain classes of problems with exponential scaling, and yet this potential is accompanied by significant sensitivity to noise, requiring sophisticated error correction and mitigation strategies. Here we simulate the relaxations of stationary states at different frequencies on several quantum computers to obtain unique spectroscopic fingerprints of their noise. Response functions generated from the data reveal a clear signature of non-Markovian dynamics, demonstrating that each of the quantum computers acts as a non-Markovian bath with a unique colored noise profile. The study suggest that noisy intermediate-scale quantum computers (NISQ) provide a built-in noisy bath that can be analyzed from their simulation of closed quantum systems with the results potentially being harnessed for error mitigation or open-system simulation.

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