Expectation value estimation is ubiquitous in quantum algorithms. The expectation value of a Hamiltonian, which is essential in various practical applications, is often estimated by measuring a large number of Pauli strings on quantum computers and performing classical post-processing. In the case of n-qubit molecular Hamiltonians in quantum chemistry calculations, it is necessary to evaluate O(n⁴) Pauli strings, requiring a large number of measurements for accurate estimation. To reduce the measurement cost, we assess an existing idea that uses two copies of an n-qubit quantum state of interest and coherently measures them in the Bell basis, which enables the simultaneous estimation of the absolute values of expectation values of all the n-qubit Pauli strings. We numerically investigate the efficiency of energy estimation for molecular Hamiltonians of up to 12 qubits. The results show that, when the target precision is no smaller than tens of milli-Hartree, this method requires fewer measurements than conventional sampling methods. This suggests that the method may be useful for many applications that rely on expectation value estimation of Hamiltonians and other observables as well when moderate precision is sufficient.

Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) which define a subspace where we diagonalize a target Hamiltonian, i.e., perform selected configuration interaction, on classical computers. Previous proposals for preparing a good input state, which is crucial for the quality of QSCI, based on optimization of quantum circuits may suffer from optimization difficulty and require many runs of the quantum device. Here we propose using a time-evolved state by the target Hamiltonian (for some initial state) as an input of QSCI. Our proposal is based on the intuition that the time evolution by the Hamiltonian creates electron excitations of various orders when applied to the initial state. We numerically investigate the accuracy of the energy obtained by the proposed method for quantum chemistry Hamiltonians describing electronic states of small molecules. Numerical results reveal that our method can yield sufficiently accurate ground-state energies for the investigated molecules. Our proposal provides a systematic and optimization-free method to prepare the input state of QSCI and could contribute to practical applications of quantum computers to quantum chemistry calculations.

In this review, we give an overview of the proposed applications in the early-FTQC (EFTQC) era. Starting from the error correction architecture for EFTQC device, we first review the recently developed space-time efficient analogue rotation (STAR) architecture, which is a partially fault-tolerant error correction architecture. Then, we review the requirements of an EFTQC algorithm. In particular, the class of ground state energy estimation (GSEE) algorithm known as the statistical phase estimation algorithm (SPE) is studied. We especially cast our attention on two SPE-type algorithms, the step-function filter-based variant by Lin and Tong (LT22) and Gaussian Filter. Based on the latter, we introduce the Gaussian Fitting algorithm, which uses an alternative post-processing procedure compared to the previous study. Finally, we systematically simulate the aforementioned algorithms and Variational Quantum Eigensolver (VQE) using the 1-uCJ ansatz with different shot counts. Most importantly, we perform noisy simulations based on the STAR architecture. We find that for estimating the ground state energy of the 4-qubit H2 Hamiltonian in the STO-3G basis, SPE becomes more advantageous over VQE when the physical error rate is sufficiently low.

Simulating thermal-equilibrium properties at finite temperature plays a crucial role in studying the nature of quantum many-body systems. In particular, implementing a finite-temperature simulation on a quantum computer is expected to overcome the difficulty in simulating large-sized systems, for which the quantum Monte-Carlo technique on a classical computer suffers from the sign problem in general. While several methods suitable for fault-tolerant quantum computing (FTQC) devices are expected to be useful in studying large-scale quantum many-body systems, those proposed so far involve a large number of ancilla qubits and a deep quantum circuit with many basic gates, making them unsuitable for the early-FTQC era, i.e., the early stage of the FTQC era, at which only a limited number of qubits and quantum gates are available. In this paper, we propose a method suitable for quantum devices in this early stage to calculate the thermal-equilibrium expectation value of an observable at finite temperature. Our proposal, named the Markov-chain Monte Carlo with sampled-pairs of unitaries (MCMC-SPU) algorithm, is based on sampling simple quantum circuits and generating the corresponding statistical ensembles, and overcomes the difficulties in the resource requirements and the decay in probability associated with postselection of measurement outcomes on ancilla qubits. We demonstrate the validity of our proposal by performing a numerical simulation of the MCMC-SPU algorithm on the one-dimensional transverse-field Ising model as an illustrative example.

Simulation of quantum many-body systems is a promising application of quantum computers. However, implementing the time-evolution operator as a quantum circuit efficiently on near-term devices with limited resources is challenging. Standard approaches like Trotterization often require deep circuits, making them impractical. This paper proposes a hybrid quantum-classical algorithm called Local Subspace Variational Quantum Compilation (LSVQC) for compiling the time-evolution operator. The LSVQC uses variational optimization to reproduce the action of the target time-evolution operator within a physically reasonable subspace. Optimization is performed on small local subsystems based on the Lieb-Robinson bound, allowing for cost function evaluation using small-scale quantum devices or classical computers. Numerical simulations on a spin-lattice model and an ab initio effective model of strongly correlated material Sr2CuO3 demonstrate the algorithm's effectiveness. It is shown that the LSVQC achieves a 95% reduction in circuit depth compared to Trotterization while maintaining accuracy. The subspace restriction also reduces resource requirements and improves accuracy. Furthermore, we estimate the gate count needed to execute the quantum simulations using the LSVQC on near-term quantum computing architectures in the noisy intermediate-scale or early fault-tolerant quantum computing era. Our estimation suggests that the acceptable physical gate error rate for the LSVQC can be significantly larger than for Trotterization.

We study the deep multi-scale entanglement renormalization ansatz (DMERA) on quantum hardware and the causal cone of a subset of the qubits which make up the ansatz. This causal cone spans O(M+logN) physical qubits on a quantum device, where M and N are the subset size and the total number qubits in the ansatz respectively. This allows for the determination of the von Neumann entanglement entropy of the N qubit wave-function using O(M+logN) qubits by diagonalization of the reduced density matrix (RDM). We show this by randomly initializing a 16-qubit DMERA and diagonalizing the resulting RDM of the M-qubit subsystem using density matrix simulation. As an example of practical interest, we also encode the variational ground state of the quantum critical long-range transverse field Ising model (LRTIM) on 8 spins using DMERA. We perform density matrix simulation with and without noise to obtain entanglement entropies in separate experiments using only 4 qubits. Finally we repeat the experiment on the IBM Kyoto backend reproducing simulation results.

Evaluating the relative performance of different quantum algorithms for quantum computers is of great significance in the research of quantum algorithms. In this study, we consider the problem of quantum chemistry, which is considered one of the important applications of quantum algorithms. While evaluating these algorithms in systems with a large number of qubits is essential to see the scalability of the algorithms, the solvable models usually used for such evaluations typically have a small number of terms compared to the molecular Hamiltonians used in quantum chemistry. The large number of terms in molecular Hamiltonians is a major bottleneck when applying quantum algorithms to quantum chemistry. Various methods are being considered to address this problem, highlighting its importance in developing quantum algorithms for quantum chemistry. Based on these points, a solvable model with a number of terms comparable to the molecular Hamiltonian is essential to evaluate the performance of such algorithms. In this paper, we propose a set of exactly solvable Hamiltonians that has a comparable order of terms with molecular Hamiltonians by applying a spin-involving orbital rotation to the one-dimensional Fermi-Hubbard Hamiltonian. We verify its similarity to the molecular Hamiltonian from some prospectives and investigate whether the difficulty of calculating the ground-state energy changes before and after orbital rotation by applying the density matrix renormalization group up to 24 sites corresponding to 48 qubits. This proposal would enable proper evaluation of the performance of quantum algorithms for quantum chemistry, serving as a guiding framework for algorithm development.

We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction (QSCI) method. QSCI allows us to select important electronic configurations in the system to perform CI calculation (subspace diagonalization of the Hamiltonian) by sampling measurement for a proper input quantum state on a quantum computer, but how we prepare a desirable input state has remained a challenge. We propose an adaptive construction of the input state for QSCI in which we run QSCI repeatedly to grow the input state iteratively. We numerically illustrate that our method, dubbed ADAPT-QSCI, can yield accurate ground-state energies for small molecules, including a noisy situation for eight qubits where error rates of two-qubit gates and the measurement are both as large as 1%. ADAPT-QSCI serves as a promising method to take advantage of current noisy quantum devices and pushes forward its application to quantum chemistry.

We explore the feasibility of fault-tolerant quantum computation using the bit-flip repetition code in a biased noise channel where only the bit-flip error can occur. While several logic gates can potentially produce phase-flip errors even in such a channel, we propose bias-preserving implementation of S, H, CZ, and Rz gates. We demonstrate that our scheme improves the computational precision in several tasks such as the time evolution of quantum systems and variational quantum eigensolver.

We propose a method for constructing PREPARE circuits for quantum phase estimation of a molecular Hamiltonian in quantum chemistry by using variational optimization of quantum circuits solely on classical computers. The PREPARE circuit generates a quantum state which encodes the coefficients of the terms in the Hamiltonian as probability amplitudes and plays a crucial role in the state-of-the-art efficient implementations of quantum phase estimation. We employ the automatic quantum circuit encoding algorithm [Shirakawa et al., arXiv:2112.14524] to construct PREPARE circuits, which requires classical simulations of quantum circuits of O(logN) qubits with N being the number of qubits of the Hamiltonian. The generated PREPARE circuits do not need any ancillary qubit. We demonstrate our method by investigating the number of T-gates of the obtained PREPARE circuits for quantum chemistry Hamiltonians of various molecules, which shows a constant-factor reduction compared to previous approaches that do not use ancillary qubits. Since the number of available logical qubits and T gates will be limited at the early stage of the fault-tolerant quantum computing, the proposed method is particularly of use for performing the quantum phase estimation with such limited capability.