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A universal quantum computer can be used as a simulator capable of predicting properties of diverse quantum systems. Electronic structure problems in chemistry offer practical use cases around the hundred-qubit mark. This appears promising since current quantum processors have reached these sizes. However, mapping these use cases onto quantum computers yields deep circuits, and for for pre-fault-tolerant quantum processors, the large number of measurements to estimate molecular energies leads to prohibitive runtimes. As a result, realistic chemistry is out of reach of current quantum computers in isolation. A natural question is whether classical distributed computation can relieve quantum processors from parsing all but a core, intrinsically quantum component of a chemistry workflow. Here, we incorporate quantum computations of chemistry in a quantum-centric supercomputing architecture, using up to 6400 nodes of the supercomputer Fugaku to assist a Heron superconducting quantum processor. We simulate the N$_2$ triple bond breaking in a correlation-consistent cc-pVDZ basis set, and the active-space electronic structure of [2Fe-2S] and [4Fe-4S] clusters, using 58, 45 and 77 qubits respectively, with quantum circuits of up to 10570 (3590 2-qubit) quantum gates. We obtain our results using a class of quantum circuits that approximates molecular eigenstates, and a hybrid estimator. The estimator processes quantum samples, produces upper bounds to the ground-state energy and wavefunctions supported on a polynomial number of states. This guarantees an unconditional quality metric for quantum advantage, certifiable by classical computers at polynomial cost. For current error rates, our results show that classical distributed computing coupled to quantum processors can produce good approximate solutions for practical problems beyond sizes amenable to exact diagonalization.

In periodically driven (Floquet) systems, evolution typically results in an infinite-temperature thermal state due to continuous energy absorption over time. However, before reaching thermal equilibrium, such systems may transiently pass through a meta-stable state known as a prethermal state. This prethermal state can exhibit phenomena not commonly observed in equilibrium, such as discrete time crystals (DTCs), making it an intriguing platform for exploring out-of-equilibrium dynamics. Here, we investigate the relaxation dynamics of initially prepared product states under periodic driving in a kicked Ising model using the IBM Quantum Heron processor, comprising 133 superconducting qubits arranged on a heavy-hexagonal lattice, over up to $100$ time steps. We identify the presence of a prethermal regime characterised by magnetisation measurements oscillating at twice the period of the Floquet cycle and demonstrate its robustness against perturbations to the transverse field. Our results provide evidence supporting the realisation of a period-doubling DTC in a two-dimensional system. Moreover, we discover that the longitudinal field induces additional amplitude modulations in the magnetisation with a period incommensurate with the driving period, leading to the emergence of discrete time quasicrystals (DTQCs). These observations are further validated through comparison with tensor-network and state-vector simulations. Our findings not only enhance our understanding of clean DTCs in two dimensions but also highlight the utility of digital quantum computers for simulating the dynamics of quantum many-body systems, addressing challenges faced by state-of-the-art classical simulations., Comment: 8 pages, 4 figures + Supplemental Material (17 pages, 20 figures)

Towards the efficient simulation of near-term quantum devices using tensor network states, we introduce an improved real-space parallelizable matrix-product state (MPS) compression method. This method enables efficient compression of all virtual bonds in constant time, irrespective of the system size, with controlled accuracy, while it maintains the stability of the wavefunction norm without necessitating sequential renormalization procedures. In addition, we introduce a parallel regauging technique to partially restore the deviated canonical form, thereby improving the accuracy of the simulation in subsequent steps. We further apply this method to simulate unitary quantum dynamics and introduce an improved parallel time-evolving block-decimation (pTEBD) algorithm. We employ the improved pTEBD algorithm for extensive simulations of typical one- and two-dimensional quantum circuits, involving over 1000 qubits. The obtained numerical results unequivocally demonstrate that the improved pTEBD algorithm achieves the same level of simulation precision as the current state-of-the-art MPS algorithm but in polynomially shorter time, exhibiting nearly perfect weak scaling performance on a modern supercomputer., Comment: 21 pages, 13 figures

We study the Schwinger model at finite-temperature regime using a quantum-classical hybrid algorithm. The preparation of thermal state on quantum circuit presents significant challenges. To address this, we adopt the Thermal Pure Quantum (TPQ) state approach and apply the Quantum Imaginary Time Evolution (QITE) algorithm to implement the necessary imaginary time evolution. We first compute the chiral condensate in the massless Schwinger model, verifying its consistency with the analytical solution. We then simulate the massive Schwinger model with non-zero topological $\theta$-term to investigate the temperature and $\theta$-dependence of the chiral condensate. Our method works well even at non-zero $\theta$ regime, while the conventional lattice Monte Carlo method suffers from the sign problem in this system., Comment: 7 pages, 4 figures, Proceedings of the 40th Lattice conference will take place at Fermilab, Batavia, Illinois, USA, from July 31 to August 4, 2023

We propose an efficient circuit structure of variational quantum circuit \textit{Ans\"{a}tze} used for the variational quantum eigensolver (VQE) algorithm in calculating gapped topological phases on the currently feasible noisy intermediate-scale quantum computers. An efficient circuit \textit{Ansatz} should include two layers: the initialization layer and the variational layer. In the initialization layer, a fixed depth circuit state with a compatible entanglement structure to the target topological phase is constructed. The circuit state is further adjusted subsequently to capture the details of the local correlations, which is dictated with the Hamiltonian, in the parametrized variational layer. Based on this strategy, we design a circuit \textit{Ansatz} to investigate the symmetry-protected topological Haldane phase in a \textit{non-exactly} solvable alternating spin-$1/2$ Heisenberg chain by VQE calculations. Main characterizations of the Haldane phase, including the long-ranged string order, the four-fold nearly degenerate ground states associated with four different localized edge mode patterns for the system with open boundaries, and the two-fold degeneracy of the entanglement spectrum, are all observed for the optimized shallow circuit state with only one depth variational layer both in numerical simulations and on real quantum computers. We further demonstrate that the computational capacity (i.e., expressibility) of this quantum circuit \textit{Ansatz} is determined not by the system size but only by the intrinsic correlation length of the system, thus implying that the scalable VQE calculation is possible., Comment: 16 pages, 17 figures

A composite pairing structure of superconducting state is revealed by density matrix renormalization group study in a two-leg $t$-$J$ model. The pairing order parameter is composed of a pairing amplitude and a phase factor, in which the latter explicitly depends on the spin background with an analytic form identified in the anisotropic limit as the interchain hopping integral $t_{\perp}\rightarrow 0$. Such a string-like phase factor is responsible for a pair density wave (PDW) induced by spin polarization with a wavevector $Q_{\mathrm {PDW}}=2\pi m$ ($m$ the magnetization). By contrast, the pairing amplitude remains smooth, unchanged by the PDW. In particular, a local spin polarization can give rise to a sign change of the order parameter across the local defect. Unlike in an Fulde-Ferrell-Larkin-Ovchinnikov state, the nonlocal phase factor here plays a role as the new order parameter characterizing the PDW, whose origin can be traced back to the essential sign structure of the doped Mott insulator., Comment: 10 pages, 8 figures

Motivated by the recent success of realizing the topologically ordered ground state of the exactly solvable toric code model by a quantum circuit on the real quantum device [K. J. Satzinger {\it et al}., Science \textbf{374}, 1237 (2021)], here we propose a parametrized quantum circuit (PQC) with the same real-device-performable optimal structure to represent quantum loop gas states with adjustably weighted loop configurations. Combining such a PQC with the variational quantum eigensolver, we obtain the accurate quantum circuit representation for the toric code model in an external magnetic field with any field strength, where the system is not exactly solvable. The topological quantum phase transition in this system is further observed in the optimized circuits by measuring the magnetization and topological entanglement entropy., Comment: 5 pages, 4 figures

We examine a wavefunction ansatz in which a doped hole can experience a quantum transition from a charge $+e$ Landau quasiparticle to a neutral spinon as a function of the underlying spin-spin correlation. As shown variationally, such a wavefunction accurately captures all the essential features revealed by exact diagonalization and density matrix renormalization group simulations in a two-leg $t$-$J$ ladder. Hence its analytic form can provide an explicit understanding of the mechanism for the unconventional ground state. The transition in the phase diagram is accompanied by a change of the hole composite from a tight charge-spin binding to a loosely-bound hole-spin pair. In the latter, the hole carries a \emph{finite} spin current but with vanishing charge current in the degenerate ground states. We show that the charge of the hole composite here is dynamically diminished due to an internal relative hole-spin motion, which is fundamentally distinct from a simple charge-spin separation in a one-dimensional case. We further show that the same effect is also responsible for a strong pairing between two doped holes in such a non-Landau quasiparticle regime., Comment: 18 pages, 11 figures, comments are welcome

The nature of the ground state for the $S = 1/2$ kagome Heisenberg antiferromagnet (KHAF) has been elusive. We revisit this challenging problem and provide numerical evidence that its ground state might be a chiral spin liquid. Combining the density matrix renormalization group method and analytical analyses, we demonstrate that the previously observed chiral spin liquid phase in the KHAF with longer-range couplings is stable in a broader region. We characterize the nature of the ground state by computing energy derivatives, revealing ground-state degeneracy arising from spontaneous breaking of time-reversal symmetry, and targeting the semion sector. We further investigate the phase diagram in the vicinity of the KHAF and observe a $\sqrt{3}\times\sqrt{3}$ magnetically ordered phase and two valence-bond crystal phases.