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Kentaro Yamamoto

Publications and source records attributed to Kentaro Yamamoto.

14 recordsLinked to original sources
arXiv2026

Dynamical structure factor with a pumping approach on a trapped-ion quantum computer

Dynamical structure factors (DSF) measured with neutron-scattering experiments provide key insights into the structure of materials. Their computation requires both the preparation of an equilibrium state and the implementation of Hamiltonian dynamics. We demonstrate the feasibility of computing DSF on the Quantinuum Reimei trapped-ion quantum computer, comparing the DSF of 1D Heisenberg model on $20$ sites, and that of the copper sulfate crystal. To that end, we introduce a pumping approach for computing the DSF $S(q,\omega)$ on quantum computers that enables targeting specific arbitrary values of frequencies $\omega$. This method time-evolves the initial state using a time-dependent Hamiltonian perturbed by a source term oscillating at the target frequency $\omega$. When targeting only a few frequency values, this approach provides a significant reduction in shot overhead compared to previous methods.

quant-ph↗
arXiv2026

A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model

We introduce population-transfer dynamics as a practical validation observable for active-space-derived reduced Hamiltonians in multistate reaction-center chemistry. Using a cytochrome P450-inspired Fe-complex model, we construct a reaction-coordinate-dependent effective Hamiltonian from state-averaged complete active-space self-consistent field (SA-CASSCF) calculations, map it to a quantum-circuit representation suitable for current hardware, and propagate dynamics from the reactant-side ground state. The reduced Hamiltonian reproduces the SA-CASSCF reference with an RMS deviation of 0.030 eV and a maximum absolute deviation of 0.143 eV. As a dynamics-based diagnostic, the product-manifold population p_P(t) identifies a pronounced near-degeneracy region around x = 0.3, where state mixing is strongest. Classical exact time evolution yields a product population of 0.488 at x = 0.3 after 10 fs, compared with 7.26 x 10^-2 at x = 0.2 and 5.90 x 10^-3 at x = 0.0. To enable execution on current trapped-ion hardware, we examine the trade-off between dynamical fidelity and circuit resources through coupling pruning and first-order Trotterization. A coupling cutoff of 0.02 eV reduces the non-zero coupling set from 32 to 7 while preserving the dominant transfer pathways, and M = 30 provides the best practical operating point. Finally, we demonstrate the workflow on Quantinuum's trapped-ion quantum computer Reimei. The hardware reproduces the key reaction-coordinate trend identified by the classical model, including the maximum at x = 0.3, where the measured product population is 0.42 on hardware and 0.43 on the matched emulator. This work establishes a dynamics-based framework for assessing active-space-derived reduced Hamiltonians and demonstrates chemically interpretable multistate electronic dynamics on current trapped-ion hardware.

quant-ph↗
arXiv2026

Quantum-HPC hybrid computation of biomolecular excited-state energies

We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quantum computer. This hybrid platform extends the layered approach for biomolecular chemical reactions to accurately treat the active site, such as a protein, and the large and often weakly correlated molecular environment. Our result marks a significant milestone in enabling scalable and accurate simulation of complex biomolecular reactions

quant-ph↗
arXiv2025

High-precision Quantum Phase Estimation on a Trapped-ion Quantum Computer

Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the execution of quantum chemistry experiments challenging. Typical experiments are limited in the number of qubits used, incur a substantial shot cost, or require complex architecture-specific optimization and error mitigation techniques. In this paper, we propose a conceptually simple benchmarking approach involving the use of multi-ancilla quantum phase estimation. Our approach is restricted to very small chemical systems, and does not scale favorably beyond molecular systems that can be described with $2$ qubits; however, this restriction allows us to generate circuits that scale quadratically in gate count with the number of qubits in the readout register. This enables the execution of quantum chemistry circuits that act on many qubits, while producing meaningful results with limited shot counts. We use this technique (with $200$ shots per experiment) to calculate the ground state energy of molecular hydrogen to $50$ bits of precision ($8.9 \times 10^{-16}$ hartree) on a $56$-qubit trapped-ion quantum computer, negating Trotter error. Including Trotter error, we obtain between $32$ and $36$ bits of precision ($1.5 * 10^{-10}$ and $6.0 * 10^{-11}$ hartree respectively), vastly exceeding chemical accuracy ($1.6 * 10^{-3}$ hartree) against Full Configuration Interaction. We consider application of the approach to deeper circuits, and discuss potential as a benchmark task for near-term quantum devices.

quant-ph↗
arXiv2025

Quantum Error-Corrected Computation of Molecular Energies

We present the first demonstration of an end-to-end pipeline with quantum error correction (QEC) for a quantum computation of the electronic structure of molecular systems. We calculate the ground-state energy of molecular hydrogen, using quantum phase estimation (QPE) on qubits encoded with the $[[7,1,3]]$ color code on Quantinuum H2-2. We obtain improvements in computational fidelity by (1) introducing several partially fault-tolerant (FT) techniques for the Clifford+$R_{Z}$ (arbitrary-angle single-qubit rotation) gate set, and (2) integrating Steane QEC gadgets for real-time error correction. In particular, the latter enhances the QPE circuits' performance despite the complexity of the extra QEC circuitry. The encoded circuits contain up to 1585 (546) fixed and 7202 (1702) conditional physical two-qubit gates (mid-circuit measurements), and $\sim$3900 ($\sim$760) total operations are applied on average. The energy $E$ is experimentally estimated to within $E - E_{\mathrm{FCI}} = 0.001(13)$ hartree, where $E_{\mathrm{FCI}}$ denotes the exact ground state energy within the given basis set. Additionally, we conduct numerical simulations with tunable noise parameters to identify the dominant sources of noise. We find that orienting the QEC protocols towards higher memory noise protection is the most promising avenue to improve our experimental results.

quant-ph↗
arXiv2024

Quantum Computed Green's Functions using a Cumulant Expansion of the Lanczos Method

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.

cond-mat.str-el↗
arXiv2023

Demonstrating Bayesian Quantum Phase Estimation with Quantum Error Detection

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.

quant-ph↗
arXiv2023

Distributing circuits over heterogeneous, modular quantum computing network architectures

We consider a heterogeneous network of quantum computing modules, sparsely connected via Bell states. Operations across these connections constitute a computational bottleneck and they are likely to add more noise to the computation than operations performed within a module. We introduce several techniques for transforming a given quantum circuit into one implementable on a network of the aforementioned type, minimising the number of Bell states required to do so. We extend previous works on circuit distribution over fully connected networks to the case of heterogeneous networks. On the one hand, we extend the hypergraph approach of [Andres-Martinez & Heunen. 2019] to arbitrary network topologies. We additionally make use of Steiner trees to find efficient realisations of the entanglement sharing within the network, reusing already established connections as often as possible. On the other hand, we extend the embedding techniques of [Wu, et al. 2022] to networks with more than two modules. Furthermore, we discuss how these two seemingly incompatible approaches can be made to cooperate. Our proposal is implemented and benchmarked; the results confirming that, when orchestrated, the two approaches complement each other's weaknesses.

quant-ph↗
arXiv2022

Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals

Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we focus on the practical aspect of quantum computational calculations of solid-state crystalline materials based on theory developed in our group by using real quantum hardware with a novel noise mitigation technique referred to as partition-measurement symmetry verification, which performs post-selection of shot counts based on $Z_{2}$ and $U_{1}$ symmetry verification. We select two periodic systems with different level of complexity for these calculations. One of them is the distorted hydrogen chain as an example of very simple systems, and the other one is iron crystal in the BCC and FCC phases as it is considered to be inaccessible by using classical computational wavefunction methods. The ground state energies are evaluated based on the translational quantum subspace expansion (TransQSE) method for the hydrogen chain, and periodic boundary condition adapted VQE for our iron models. By applying these techniques for the simplest 2 qubit iron model systems, the correlation energies obtained by the hardware calculations agree with those of the state-vector simulations within $\sim$5 kJ/mol. Although the quantum computational resources used for those experiments are still limited, the techniques applied to obtain our simplified models will be applicable in essentially the same manner to more complicated cases as quantum hardware matures.

quant-ph↗
arXiv2022

Choice-free duality for orthocomplemented lattices by means of spectral spaces

The existing topological representation of an orthocomplemented lattice via the clopen orthoregular subsets of a Stone space depends upon Alexander's Subbase Theorem, which asserts that a topological space $X$ is compact if every subbasic open cover of $X$ admits of a finite subcover. This is an easy consequence of the Ultrafilter Theorem - whose proof depends upon Zorn's Lemma, which is well known to be equivalent to the Axiom of Choice. Within this work, we give a choice-free topological representation of orthocomplemented lattices by means of a special subclass of spectral spaces; choice-free in the sense that our representation avoids use of Alexander's Subbase Theorem, along with its associated nonconstructive choice principles. We then introduce a new subclass of spectral spaces which we call \emph{upper Vietoris orthospaces} in order to characterize (up to homeomorphism and isomorphism) the spectral space of proper lattice filters used in our representation. It is then shown how our constructions give rise to a choice-free dual equivalence of categories between the category of orthocomplemented lattices and the dual category of upper Vietoris orthospaces. Our duality combines Bezhanishvili and Holliday's choice-free spectral space approach to Stone duality for Boolean algebras with Goldblatt and Bimbó's choice-dependent orthospace approach to Stone duality for orthocomplemented lattices.

math.LO↗
arXiv2021

Momentum-Space Unitary Coupled Cluster and Translational Quantum Subspace Expansion for Periodic Systems on Quantum Computers

We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations and directly map complex cluster operators to a quantum circuit ansatz to take advantage of the reduced number of excitation operators and Hamiltonian terms due to momentum conservation. To further reduce required quantum resources, such as the number of UCCSD amplitudes, circuit depth, required number of qubits and number of measurement circuits, we investigate a translational Quantum Subspace Expansion method (TransQSE) for the localized representation of the periodic Hamiltonian. Additionally, we also demonstrate an extension of the point group symmetry based qubit tapering method to periodic systems. We compare accuracy and computational costs for a range of geometries for 1D chains of dimerized hydrogen, helium and lithium hydride with increasing number of momentum space grid points and also demonstrate VQE calculations for 2D and 3D hydrogen and helium lattices. Our presented strategies enable the use of near-term quantum hardware to perform solid state simulation with variational quantum algorithms.

quant-ph↗
arXiv2019

Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li$_x$Mn$_2$O$_4$

Spinel Li$_x$Mn$_2$O$_4$ is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery fades with cycling, an effect that can be traced to the presence of an anti-ferromagnetic insulator phase in the fully lithiated LiMn$_2$O$_4$ (LMO) and the associated charge disproportionation that drives distortions of the MnO$_6$ octahedra. Here, by combining x-ray magnetic Compton scattering experiments with parallel first-principles computations, we show that the anti-ferromagnetic phase of LMO is surrounded by a robust ferrimagnetic metallic phase, which becomes stable when even a small amount of Li is removed from or added to the charge-ordered LMO. In this surprising ferrimagnetic state, charge-ordering and octahedral distortions are found to be strongly suppressed. We identify the nature of the ferrimagnetic orbitals involved through theoretical and experimental analyses of the magnetic Compton scattering spectra.

cond-mat.mtrl-sci↗