Taichi Kosugi

Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we propose QPE averaged over variable grids (QAVG), a vernier-type approach that combines low-resolution QPE with multiple origin shifts and physically motivated continuous parametrization to reconstruct the spectra accurately. We introduce this approach into an end-to-end workflow for the {\it ab initio}-based model system for a CO molecule adsorbed onto the $χ$-Fe$_5$C$_2$ surface. We perform experiments on Quantinuum H2-2 using both physical QPE circuits and logical QPE circuits encoded in the Steane code with offline bit-flip correction. We demonstrate that QAVG accurately reconstructs the spectra with deviations much smaller than the nominal QPE resolution, even when the noisy histograms are used. The cost landscapes averaged over the shifted grids substantially suppress the local minima arising from the spectral leakage, thereby stabilizing the optimization of trial parameters. These results indicate that QAVG provides a robust route to quantum simulations of correlated spectra toward the era of early-fault-tolerant quantum computers.

In this study, we employed Fourier-based quantum phase estimation (QPE) to calculate X-ray absorption spectroscopy (XAS) spectra. The primary focus of this study is the calculation of the XAS spectra of transition metal $L_{2,3}$-edges, which are dominated by strong correlation effects. First, the Fe $L_{2,3}$-edge X-ray absorption near-edge structure of FePO$_4$ is calculated using a noiseless simulator. The present computation involves a comparison of three types of input states: a uniform superposition state, optimal entangled input state, and Slater function state. Subsequently, we investigated the resolution error of the QPE and statistical error attributed to the measurements. It was revealed that post-processing to introduce Lorentzian broadening reduces the statistical error, which becomes a significant problem for a large number of qubits. Subsequently, we implemented QPE on a trapped-ion quantum computer, encompassing three orbitals within the active space. To this end, we implemented QPE using dynamic circuits to reduce ancilla qubits and [[k+2, k, 2]] quantum error detection code to mitigate the quantum noise inherent in current quantum computers. As a result, it was demonstrated that hardware noise was reduced, and spectra close to the noiseless ones were obtained.

In this study, we employed a quantum computer to solve a low-energy effective Hamiltonian for spin defects in diamond (so-called NV centre) and wurtzite-type aluminium nitride, which are anticipated to be qubits. The probabilistic imaginary-time evolution (PITE) method, designed for use in a fault-tolerant quantum computer (FTQC) era, was employed to calculate the ground and excited states of the spin singlet state, as represented by the effective Hamiltonian. It is difficult to compute the spin singlet state correctly using density functional theory (DFT), which should be described by multiple Slater determinants. To mitigate the effects of quantum errors inherent in current quantum computers, we implemented a $[[ n+2,n,2 ]]$ quantum error detection (QED) code called the Iceberg code. Despite the inevitable destruction of the encoded state resulting from the measurement of the ancilla qubit at each PITE step, we were able to successfully re-encode and recover the logical success state. In the implementation of the PITE, it was observed that the effective Hamiltonian comprises large components of the diagonal part and a relatively small non-diagonal part, which is frequently the case with quantum chemistry calculations. An efficient implementation of Hamiltonian simulations, in which the diagonal components dominate, was developed on a quantum computer based on the second-order Trotter-Suzuki decomposition. This is the first instance of an encoded PITE circuit being executed on a trapped-ion quantum computer. Our results demonstrate that QED effectively reduces quantum errors and that we successfully obtained both the ground and excited states of the spin singlet state. Our demonstration clearly manifests that Zr$_{\rm Al}$V$_{\rm N}$, Ti$_{\rm Al}$V$_{\rm N}$, and Hf$_{\rm Al}$V$_{\rm N}$ defects have a high potential as spin qubits for quantum sensors.