arXiv subjects

Michihiko Sugawara

Publications and source records attributed to Michihiko Sugawara.

13 recordsLinked to original sources

arXiv2025

The generative quantum eigensolver (GQE) and its application for ground state search

We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical generative models to quantum simulation. The GQE algorithm optimizes a classical generative model to produce quantum circuits with desired properties. Here, we develop a transformer-based implementation, which we name the generative pre-trained transformer-based (GPT) quantum eigensolver (GPT-QE). We show a proof-of-concept of training and pretraining of GPT-QE applied to electronic structure Hamiltonians, and demonstrate its ability illustrated by surpassing coupled cluster singles and doubles (CCSD) for the strong bond dissociation of the nitrogen molecule and approaching chemical accuracy. We also demonstrate the method on real quantum hardware.

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arXiv2025

Optimizing a parameterized controlled gate using Free Quaternion Selection

In variational quantum algorithms, parameterization is typically applied to single-qubit gates.In this study, we instead parameterize a generalized controlled gate and propose an algorithm to locally minimize the cost function by maximally optimizing these parameters. This method extends the Free Quaternion Selection (FQS) technique, which was originally developed for single-qubit gate optimization. To evaluate its performance, we apply the proposed method to a variety of quantum optimization tasks, including the Variational Quantum Eigensolver (VQE) for both Ising and molecular Hamiltonians, fidelity maximization in general variational quantum algorithms (VQAs), and unitary compilation of time evolution operators. Across these applications, our method demonstrates efficient optimization, enhanced expressibility, and the ability to construct shallower circuits compared to existing techniques. Moreover, the method can be generalized to optimize particle-number-conserving gates, which are particularly relevant for quantum chemistry. Leveraging this capability, we further demonstrate that the method achieves superior quantum compilation of molecular time-evolution operators by approximating them with shallower circuits than standard Trotter decomposition.

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arXiv2025

SU(4) gate design via unitary process tomography: its application to cross-resonance based superconducting quantum devices

We present a novel approach for implementing pulse-efficient SU(4) gates on cross resonance (CR)-based superconducting quantum devices. Our method introduces a parameterized unitary derived from the CR-Hamiltonian propagator, which accounts for static-$ZZ$ interactions. Leveraging the Weyl chamber's geometric structure, we successfully realize a continuous 2-qubit basis gate, $R_{ZZ}(θ)$, as an echo-free pulse schedule on the IBM Quantum device ibm_kawasaki. We evaluate the average fidelity and gate time of various SU(4) gates generated using the $R_{ZZ}(θ)$ to confirm the advantages of our implementation.

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arXiv2024

Impact of Measurement Noise on Escaping Saddles in Variational Quantum Algorithms

Stochastic gradient descent (SGD) is a frequently used optimization technique in classical machine learning and Variational Quantum Eigensolver (VQE). For the implementation of VQE on quantum hardware, the results are always affected by measurement shot noise. However, there are many unknowns about the structure and properties of the measurement noise in VQE and how it contributes to the optimization. In this work, we analyze the effect of measurement noise to the optimization dynamics. Especially, we focus on escaping from saddle points in the loss landscape, which is crucial in the minimization of the non-convex loss function. We find that the escape time (1) decreases as the measurement noise increases in a power-law fashion and (2) is expressed as a function of $η/N_s$ where $η$ is the learning rate and $N_s$ is the number of measurements. The latter means that the escape time is approximately constant when we vary $η$ and $N_s$ with the ratio $η/N_s$ held fixed. This scaling behavior is well explained by the stochastic differential equation (SDE) that is obtained by the continuous-time approximation of the discrete-time SGD. According to the SDE, $η/N_s$ is interpreted as the variance of measurement shot noise. This result tells us that we can learn about the optimization dynamics in VQE from the analysis based on the continuous-time SDE, which is theoretically simpler than the original discrete-time SGD.

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arXiv2024

Noise Robustness of Quantum Relaxation for Combinatorial Optimization

QRAO (Quantum Random Access Optimization) is a relaxation algorithm that reduces the number of qubits required to solve a problem by encoding multiple variables per qubit using QRAC (Quantum Random Access Code). Reducing the number of qubits is a common way of dealing with the impact of noise on a quantum algorithm. Our interest lies in the impact of noise on the quality of the binary solution of QRAO, which is unknown. We demonstrate that the mean approximation ratio of the (3, 1)-QRAC Hamiltonian, i.e., the Hamiltonian utilizing the encoding of 3 bits into 1 qubit by QRAC, is less affected by noise compared to the Ising Hamiltonian used in quantum annealer and QAOA (Quantum Approximate Optimization Algorithm). Based on this observation, we discuss a plausible mechanism behind the robustness of QRAO under depolarizing noise. Finally, we assess the number of shots required to estimate the values of binary variables correctly under depolarizing noise and show that the (3, 1)-QRAC Hamiltonian requires less shots to achieve the same accuracy compared to the Ising Hamiltonian.

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arXiv2023

A combined quantum-classical method applied to material design: optimization and discovery of photochromic materials for photopharmacology applications

Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery by making large chemical spaces amenable to computational study; a challenging task for classical computers. In this work, we develop a combined quantum-classical computing scheme involving the computational-basis Variational Quantum Deflation (cVQD) method for calculating excited states of a general classical Hamiltonian, such as Ising Hamiltonian. We apply this scheme to the practical use case of generating photochromic diarylethene (DAE) derivatives for photopharmacology applications. Using a data set of 384 DAE derivatives quantum chemistry calculation results, we show that a factorization-machine-based model can construct an Ising Hamiltonian to accurately predict the wavelength of maximum absorbance of the derivatives, $λ_{\rm max}$, for a larger set of 4096 DAE derivatives. A 12-qubit cVQD calculation for the constructed Ising Hamiltonian provides the ground and first four excited states corresponding to five DAE candidates possessing large $λ_{\rm max}$. On a quantum simulator, results are found to be in excellent agreement with those obtained by an exact eigensolver. Utilizing error suppression and mitigation techniques, cVQD on a real quantum device produces results with accuracy comparable to the ideal calculations on a simulator. Finally, we show that quantum chemistry calculations for the five DAE candidates provides a path to achieving large $λ_{\rm max}$ and oscillator strengths by molecular engineering of DAE derivatives. These findings pave the way for future work on applying hybrid quantum-classical approaches to large system optimization and the discovery of novel materials.

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arXiv2023

Variational quantum algorithm for generalized eigenvalue problems and its application to the finite element method

Generalized eigenvalue problems (GEPs) play an important role in the variety of fields including engineering, machine learning and quantum chemistry. Especially, many problems in these fields can be reduced to finding the minimum or maximum eigenvalue of GEPs. One of the key problems to handle GEPs is that the memory usage and computational complexity explode as the size of the system of interest grows. This paper aims at extending sequential quantum optimizers for GEPs. Sequential quantum optimizers are a family of algorithms that iteratively solve the analytical optimization of single-qubit gates in a coordinate descent manner. The contribution of this paper is as follows. First, we formulate the GEP as the minimization/maximization problem of the fractional form of the expectations of two Hermitians. We then showed that the fractional objective function can be analytically minimized or maximized with respect to a single-qubit gate by solving a GEP of a 4 $\times$ 4 matrix. Second, we show that a system of linear equations (SLE) characterized by a positive-definite Hermitian can be formulated as a GEP and thus be attacked using the proposed method. Finally, we demonstrate two applications to important engineering problems formulated with the finite element method. Through the demonstration, we have the following bonus finding; a problem having a real-valued solution can be solved more effectively using quantum gates generating a complex-valued state vector, which demonstrates the effectiveness of the proposed method.

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arXiv2023

Digital quantum simulator for the time-dependent Dirac equation using discrete-time quantum walks

We introduce a quantum algorithm for simulating the time-dependent Dirac equation in 3+1 dimensions using discrete-time quantum walks. Thus far, promising quantum algorithms have been proposed to simulate quantum dynamics in non-relativistic regimes efficiently. However, only some studies have attempted to simulate relativistic dynamics due to its theoretical and computational difficulty. By leveraging the convergence of discrete-time quantum walks to the Dirac equation, we develop a quantum spectral method that approximates smooth solutions with exponential convergence. This mitigates errors in implementing potential functions and reduces the overall gate complexity that depends on errors. We demonstrate that our approach does not require additional operations compared to the asymptotic gate complexity of non-relativistic real-space algorithms. Our findings indicate that simulating relativistic dynamics is achievable with quantum computers and can provide insights into relativistic quantum physics and chemistry.

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arXiv2023

Optimizing Parameterized Quantum Circuits with Free-Axis Selection

Variational quantum algorithms, which utilize Parametrized Quantum Circuits (PQCs), are promising tools to achieve quantum advantage for optimization problems on near-term quantum devices. Their PQCs have been conventionally constructed from parametrized rotational angles of single-qubit gates around predetermined set of axes, and two-qubit entangling gates, such as CNOT gates. We propose a method to construct a PQC by continuous parametrization of both the angles and the axes of its single-qubit rotation gates. The method is based on the observation that when rotational angles are fixed, optimal axes of rotations can be computed by solving a system of linear equations whose coefficients can be determined from the PQC with small computational overhead. The method can be further simplified to select axes freely from continuous parameters with rotational angles fixed to half rotation or $π$. We show the simplified free-axis selection method has better expressibility against other structural optimization methods when measured with Kullback-Leibler (KL) divergence. We also demonstrate PQCs with free-axis selection are more effective to search the ground states of Hamiltonians for quantum chemistry and combinatorial optimization. Because free-axis selection allows designing PQCs without specifying their single-qubit rotational axes, it may significantly improve the handiness of PQCs.

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arXiv2022

Pulse-engineered Controlled-V gate and its applications on superconducting quantum device

In this paper, we demonstrate that, by employing OpenPulse design kit for IBM superconducting quantum devices, the controlled-V gate (CV gate) can be implemented in about half the gate time to the controlled-X (CX or CNOT gate) and consequently 65.5\% reduced gate time compared to the CX-based implementation of CV. Then, based on the theory of Cartan decomposition, we characterize the set of all two-qubit gates implemented with only two or three CV gates; using pulse-engineered CV gates enables us to implement these gates with shorter gate time and possibly better gate fidelity than the CX-based one, as actually demonstrated in two examples. Moreover, we showcase the improvement of linearly-coupled three-qubit Toffoli gate, by implementing it with the pulse-engineered CV gate, both in gate time and the averaged output-state fidelity. These results imply the importance of our CV gate implementation technique, which, as an additional option for the basis gate set design, may shorten the overall computation time and consequently improve the precision of several quantum algorithms executed on a real device.

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arXiv2022

Simulating Time Evolution with Fully Optimized Single-Qubit Gates on Parameterized Quantum Circuits

We propose a novel method to sequentially optimize arbitrary single-qubit gates in parameterized quantum circuits for simulating real and imaginary time evolution. The method utilizes full degrees of freedom of single-qubit gates and therefore can potentially obtain better performance. Specifically, it simultaneously optimizes both the axis and the angle of a single-qubit gate, while the known methods either optimize the angle with the axis fixed, or vice versa. It generalizes the known methods and utilizes sinusoidal cost functions parameterized by the axis and angle of rotation. Furthermore, we demonstrate how it can be extended to optimize a set of parameterized two-qubit gates with excitation-conservation constraints, which includes the Hop and the Reconfigurable Beam Splitter gates. We perform numerical experiments showing the power of the proposed method to find ground states of typical Hamiltonians with quantum imaginary time evolution using parameterized quantum circuits. In addition, we show the method can be applied to real time evolution and discuss the tradeoff between its simulation accuracy and hardware efficiency.

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arXiv2021

Quantum-Classical Computational Molecular Design of Deuterated High-Efficiency OLED Emitters

This study describes a hybrid quantum-classical computational approach for designing synthesizable deuterated $Alq_3$ emitters possessing desirable emission quantum efficiencies (QEs). This design process has been performed on the tris(8-hydroxyquinolinato) ligands typically bound to aluminum in $Alq_3$. It involves a multi-pronged approach which first utilizes classical quantum chemistry to predict the emission QEs of the $Alq_3$ ligands. These initial results were then used as a machine learning dataset for a factorization machine-based model which was applied to construct an Ising Hamiltonian to predict emission quantum efficiencies on a classical computer. We show that such a factorization machine-based approach can yield accurate property predictions for all 64 deuterated $Alq_3$ emitters with 13 training values. Moreover, another Ising Hamiltonian could be constructed by including synthetic constraints which could be used to perform optimizations on a quantum simulator and device using the variational quantum eigensolver (VQE) and quantum approximate optimization algorithm (QAOA) to discover a molecule possessing the optimal QE and synthetic cost. We observe that both VQE and QAOA calculations can predict the optimal molecule with greater than 0.95 probability on quantum simulators. These probabilities decrease to 0.83 and 0.075 for simulations with VQE and QAOA, respectively, on a quantum device, but these can be improved to 0.90 and 0.084 by mitigating readout error. Application of a binary search routine on quantum devices improves these results to a probability of 0.97 for simulations involving VQE and QAOA.

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arXiv2020

Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters

A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 ($ΔE_{st}$) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 16 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing error mitigation by state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 3 mHa with respect to exact values. Consequently, excellent agreement could be found between values of $ΔE_{st}$ predicted by quantum simulations and those found in experiments.

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