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Masari Watanabe

Publications and source records attributed to Masari Watanabe.

10 recordsLinked to original sources

Overcoming the Matrix-Product-State Encoding Barrier via DMRG-Guided Probabilistic Imaginary-Time Evolution

Ground-state preparation is a fundamental task in quantum simulation, because the overlap of the prepared state with the true ground state significantly affects the overall cost of subsequent quantum algorithms. We propose a three-stage framework in which a matrix product state (MPS) of an $N$-site system obtained by the density-matrix renormalization group (DMRG) is loaded onto an $N$-qubit quantum register through an optimization-free matrix product disentangler (MPD) encoding circuit, and the residual error is then reduced by probabilistic imaginary-time evolution (PITE). We demonstrate that the central-bond Schmidt rank of intermediate states during MPS encoding grows logistically with the number of layers. Its inflection point $L^{*}$ marks the boundary of the efficient encoding regime. Beyond this point, the gain in fidelity slows rapidly, and the number of additional MPD layers required to reach a target infidelity $\varepsilon$ empirically scales as $\mathcal{O}(N^5\log(N/\varepsilon))$. To avoid this encoding-only tail, we stop the encoder at $L^{*}$ and suppress the remaining excited-state components by PITE, with the linear PITE schedule fixed deterministically from the ground-state energy, the effective gap, and the reference overlap estimated by DMRG. Numerical experiments on the spin-$1/2$ staggered-field Heisenberg chain show that the framework avoids very deep encoding circuits and substantially suppresses the post-selection overhead intrinsic to PITE. Combining classical preprocessing by DMRG, optimization-free MPS encoding, and deterministically scheduled PITE, the present framework offers a practical hybrid route to ground-state preparation in quantum simulation.

quant-ph

Koopman--von Neumann Molecular Dynamics for Green--Kubo Transport Coefficients

We formulate the Green--Kubo transport coefficients of classical molecular dynamics as a readout problem for quantum algorithms using the Koopman--von Neumann (KvN) representation. Both NVE and Nos\'e--Hoover-type NVT dynamics are derived as unitary evolutions on Hilbert spaces associated with the corresponding classical phase spaces. Numerical benchmarks on finite grids show that the discretization error in the correlation function decreases as a power law in the number of grid points $N_z$. Equivalently, with $N_z=2^{n_z}$, the error decreases exponentially in the register size $n_z$, so a target accuracy $\epsilon$ requires $n_z=\mathcal{O}(\log(1/\epsilon))$ qubits. To read out a transport coefficient, we input a flux-excited state to quantum phase estimation (QPE). The probability $P_0$ of measuring the QPE ancilla register in the all-zero state corresponds to a Bartlett-windowed Green--Kubo integral. With maximum-likelihood amplitude estimation, the statistical estimation of $P_0$ defined by this QPE oracle improves from the $N_{\rm queries}^{-1/2}$ scaling of direct shot sampling to scaling close to $N_{\rm queries}^{-1}$. Our circuit-resource analysis shows that one step of the NVE propagator can be built with $\mathcal{O}(n^2)$ CX gates, where $n=n_x+n_p$ is the total number of position and momentum qubits. For the NVT propagator, the centered-difference Pauli-decomposition implementation of the Nos\'e--Hoover friction term scales as $\mathcal{O}(n_\xi n_p\,2^{n_p})$, where $n_p$ and $n_\xi$ are the numbers of momentum and thermostat qubits, respectively. The proposed framework is a concrete step toward translating the principles of quantum algorithms into the transport-coefficient calculations required in practical molecular simulation.

quant-ph

End-to-End Molecular Dynamics with a Langevin Thermostat on Quantum Circuits

We construct a quantum-circuit framework for finite-temperature molecular dynamics in the canonical ensemble (NVT) with a Langevin thermostat, connecting canonical state preparation to subsequent physical-property readouts. The classical nuclear phase-space distribution is encoded as a Koopman--von Neumann (KvN) wave function, and canonical state preparation is formulated as Langevin-type Fokker--Planck relaxation. The Hamiltonian Liouville flow, momentum friction, and momentum diffusion are decomposed into separate circuit blocks. The friction block is represented by a symmetrized momentum-space dilation, whereas the diffusion block is implemented as a cosine filter realized by probabilistic imaginary-time evolution (PITE). We analytically quantify the leading-order temperature bias caused by replacing the Gaussian diffusion kernel with this PITE-realized cosine filter. This analysis yields an internal-temperature correction that targets the desired physical equilibrium distribution. As a proof-of-concept demonstration connecting quantum chemistry to KvN nuclear dynamics, we study the H$_2$ molecule. Numerical simulations show relaxation from a nonequilibrium phase-space distribution to a canonical KvN state. From this canonical state, we demonstrate two complementary readouts: a dynamical quantum-phase-estimation readout of the vibrational density of states associated with the H--H stretch coordinate and a static canonical evaluation of the transition-state-theory (TST) rate constant. This work demonstrates, in a minimal molecular system, a circuit-level protocol that connects Langevin canonical state preparation to physical-property calculations, providing a concrete step toward quantum--classical hybrid molecular dynamics on quantum computers.

quant-ph

Problem-Specific Basis Quantum State Readout via Proper Orthogonal Decomposition

Quantum computing is a promising technology for accelerating partial differential equation solvers applied to large-scale real-world problems. However, reconstructing a classical representation of the solution from the quantum state remains a significant bottleneck. We propose a problem-specific method, called proper orthogonal decomposition-based readout (PODR), to improve readout efficiency by precomputing characteristic features of the solution. The present method consists of an offline stage and an online stage. In the offline stage, a set of basis functions representing the dominant features of the target problem is constructed from representative solution data using classical computations. In the online stage, the quantum state is projected onto this reduced basis, and only the minimal set of weight coefficients is extracted to reconstruct the solution. Since the offline stage is carried out only once, the proposed PODR method is especially advantageous for simulations with varying parameters, which are common in computational fluid dynamics (CFD). Futhermore, we apply the proposed method to benchmark problems in fluid dynamics and demonstrate that PODR significantly reduces both the number of measurements and the computational resources in the online stage compared with conventional readout methods.

quant-ph

NMR study on equilateral triangular lattice antiferromagnet Ba2La2CoTe2O12

We report a 139La-NMR study of Ba2La2CoTe2O12, S = 1/2 equilateral triangular-lattice antiferromagnet with easy-plane anisotropy at low temperatures. This compound undergoes a magnetic phase transition at TN = 3.26 K into an ordered state with the 120 degree spin structure. Under magnetic fields above 3T, TN splits into TN1 and TN2, which correspond to the transitions from the paramagnetic phase to the up-up-down (uud) phase and from the uud phase to the triangular coplanar phase, respectively. The NMR spin-lattice relaxation rate 1/T1 exhibits a critical divergence at TN1, indicating the onset of long-range magnetic order. At TN2, the NMR-linewidth measured at 5.4 T exhibits an anomalous decrease, which we attribute to a change in the spin structure from the uud to the triangular coplanar phase.

cond-mat.stat-mech

Structures of magnetic excitations in the spin-1/2 kagome-lattice antiferromagnets Cs$_2$Cu$_3$SnF$_{12}$ and Rb$_2$Cu$_3$SnF$_{12}$

We show the structures of magnetic excitations in spin-1/2 kagome-lattice antiferromagnets Cs$_2$Cu$_3$SnF$_{12}$ and Rb$_2$Cu$_3$SnF$_{12}$ investigated by inelastic neutron scattering in wide energy and momentum ranges. For Cs$_2$Cu$_3$SnF$_{12}$, four single-magnon excitation modes were observed. Low-energy three modes are assigned to be transverse modes and the high-energy fourth mode is suggested to be an amplitude mode. It was found that the broad excitation continuum without a marked structure spreads in a wide energy range from $0.15J$ to approximately $2.5J$ in contrast to the clearly structured excitation continuum observed in the spin-1/2 triangular-lattice Heisenberg antiferromagnet. These findings strongly suggest spinon excitations as elementary excitations in Cs$_2$Cu$_3$SnF$_{12}$. In Rb$_2$Cu$_3$SnF$_{12}$, singlet-triplet excitations from the pinwheel VBS state and their ghost modes caused by the enlargement of the chemical unit cell were clearly confirmed. It was found that the excitation continuum is structured in the low-energy region approximately below $J_{\mathrm{avg}}$ and the almost structureless high-energy excitation continuum extends to approximately $2.6J_{\mathrm{avg}}$. The characteristics of the high-energy excitation continuum are common to both Cs$_2$Cu$_3$SnF$_{12}$ and Rb$_2$Cu$_3$SnF$_{12}$, irrespective of their ground states. The experimental results strongly suggest that the spin liquid component remains in the ground state as quantum fluctuations in Cs$_2$Cu$_3$SnF$_{12}$ and Rb$_2$Cu$_3$SnF$_{12}$.

cond-mat.str-el

Contrasting Magnetic Structures in SrLaCuSbO$_{6}$ and SrLaCuNbO$_{6}$: Spin-1/2 Quasi-Square-Lattice $J_1 {-} J_2$ Heisenberg Antiferromagnets

We report the magnetic properties of the double perovskites SrLaCuSbO$_6$ (SLCSO) and SrLaCuNbO$_6$ (SLCNO). The temperature dependence of the magnetic susceptibilities of both compounds shows a broad maximum characteristic of an $S\,=\,1/2$ square lattice Heisenberg antiferromagnet. Magnetic ordering occurs at $T_{\rm N}\,{=}\,13.6$ and 15.7 K for SLCSO and SLCNO, respectively. Neutron powder diffraction measurements reveal contrasting spin structures in both compounds. The spin structures of SLCSO and SLCNO below $T_{\rm N}$ are Néel antiferromagnetic and collinear antiferromagnetic, respectively. This result demonstrates that the nearest-neighbor interaction is dominant in SLCSO, whereas the next-nearest-neighbor interaction is dominant in SLCNO. The magnitude of the ordered moment was evaluated at 3.5 K to be $m\,{=}\,0.39(3)\,μ_{\rm B}$ for SLCSO and $0.37(1)\,μ_{\rm B}$ for SLCNO, which are significantly smaller than those calculated using linear spin wave theory. We infer that the small ordered moment is caused by the effect of exchange bond randomness arising from the site disorder of Sr and La ions.

cond-mat.str-el

Successive phase transitions and quantum magnetization plateau in the spin-1 triangular-lattice antiferromagnet Ba$_2$La$_2$NiTe$_2$O$_{12}$

The crystal structure and magnetic properties of the spin-1 triangular-lattice antiferromagnet Ba$_2$La$_2$NiTe$_2$O$_{12}$ are reported. Its crystal structure is trigonal $R\bar{3}$, which is the same as that of Ba$_2$La$_2$NiW$_2$O$_{12}$ [Y. Doi et al., J. Phys.: Condens. Matter 29, 365802 (2017)]. However, the exchange interaction $J/k_{\mathrm{B}}\simeq19$ K is much greater than that observed in the tungsten system. At zero magnetic field, Ba$_2$La$_2$NiTe$_2$O$_{12}$ undergoes successive magnetic phase transitions at $T_{\mathrm{N}1}=9.8$ K and $T_{\mathrm{N}2}=8.9$ K. The ground state is accompanied by a weak ferromagnetic moment. These results indicate that the ground-state spin structure is a triangular structure in a plane perpendicular to the triangular lattice owing to the small easy-axis-type anisotropy. The magnetization curve exhibits the one-third plateau characteristic of a two-dimensional triangular-lattice Heisenberg-like antiferromagnet. Exchange constants are also evaluated using density functional theory (DFT). The DFT results demonstrate the large difference in the exchange constants between tellurium and tungsten systems and the good two-dimensionality of the tellurium system.

cond-mat.str-el

Quantum magnetic properties of the spin-1/2 triangular-lattice antiferromagnet Ba$_2$La$_2$CoTe$_2$O$_{12}$

We report the crystal structure of Ba$_2$La$_2$CoTe$_2$O$_{12}$ determined by Rietveld analysis using X-ray powder diffraction data. It was found from magnetic measurements that Ba$_2$La$_2$CoTe$_2$O$_{12}$ can be described as a spin-1\2 triangular-lattice antiferromagnet with easy-plane anisotropy at low temperatures. This compound undergoes a magnetic phase transition at $T_{\rm N}\,{=}\,3.26$ K to an ordered state with the $120^{\circ}$ structure. The magnetization curve exhibits the one-third plateau characteristic of triangular-lattice quantum antiferromagnets. The antiferromagnetic exchange interaction and the $g$ factors parallel and perpendicular to the $c$ axis were evaluated to be $J/k_{\rm B}\,{=}\,22$ K, $g_{\parallel}\,{=}\,3.5$ and $g_{\perp}\,{=}\,4.5$, respectively.

cond-mat.str-el

Valence-Bond-Glass State with Singlet Gap in the Spin-1/2 Square-Lattice Random $J_1$-$J_2$ Heisenberg Antiferromagnet Sr$_2$CuTe$_{1-x}$W$_x$O$_6$

The double-perovskite compounds Sr$_2$CuTeO$_6$ and Sr$_2$CuWO$_6$ are magnetically described as quasi-two-dimensional spin-1/2 square-lattice $J_1{-}J_2$ Heisenberg antiferromagnets with predominant $J_1$ and $J_2$ exchange interactions, respectively. We report the low-temperature magnetic properties of Sr$_2$CuTe$_{1-x}$W$_x$O$_6$ with randomness in the magnitudes of $J_1$ and $J_2$. It was found that the low-temperature specific heat for $0.1\leq x \leq 0.5$ has a large component proportional to the temperature $T$ above 1.2 K, although the low-temperature specific heat for the two parent systems is approximately proportional to $T^3$. With decreasing temperature below 1.2 K, the $T$-linear component decreases rapidly toward zero, which is insensitive to the magnetic field up to 9 T. This is suggestive of the singlet excitation decoupled from the magnetic field. The NMR spectrum for $x=0.2$ exhibits no long-range order down to 1.8 K. These results indicates that the ground state of Sr$_2$CuTe$_{1-x}$W$_x$O$_6$ is a valence-bond-glass state with singlet gaps.

cond-mat.str-el