Jinzhao Sun

Abstract:

Solving quantum molecular systems presents a significant challenge for classical computation. The advent of early fault‐tolerant quantum computing devices offers a promising avenue to address these challenges, leveraging advanced quantum algorithms with reduced hardware requirements. This review surveys the latest developments in quantum computing algorithms for quantum molecular systems in the fault‐tolerant quantum computing era, covering encoding schemes, advanced Hamiltonian simulation techniques, and ground‐state energy estimation methods. We highlight recent progress in overcoming practical barriers, such as reducing circuit depth and minimizing the use of ancillary qubits. Special attention is given to the potential quantum advantages achievable through these algorithms, as well as the limitations imposed by dequantization and classical simulation techniques. The review concludes with a discussion of future directions, emphasizing the need for optimized algorithms and experimental validation to bridge the gap between theoretical developments and practical implementation for quantum molecular systems.

Abstract:

The efficient probing of spectral features is important for characterising and understanding the structure and dynamics of quantum materials. In this work, we establish a framework for probing the excitation spectrum of quantum many-body systems with quantum simulators. Our approach effectively realises a spectral detector by processing the dynamics of observables with time intervals drawn from a defined probability distribution, which only requires native time evolution governed by the Hamiltonian without ancilla. The critical element of our method is the engineered emergence of frequency resonance such that the excitation spectrum can be probed. We show that the time complexity for transition energy estimation has a logarithmic dependence on simulation accuracy and how such observation can be guaranteed in certain many-body systems. We discuss the noise robustness of our spectroscopic method and show that the total running time maintains polynomial dependence on accuracy in the presence of device noise. We further numerically test the error dependence and the scalability of our method for lattice models. We present simulation results for the spectral features of typical quantum systems, either gapped or gapless, including quantum spins, fermions and bosons. We demonstrate how excitation spectra of spin-lattice models can be probed experimentally with IBM quantum devices.