There has been an increasing research focus on quantum algorithms for condensed matter systems recently, particularly on calculating energy band structures. Here, we propose a quantum algorithm, the powered full quantum eigensolver(P-FQE), by using the exponentiation of operators of the full quantum eigensolver(FQE). This leads to an exponential increase in the success probability of measuring the target state in certain circumstances where the number of generating elements involved in the exponentiation of operators exhibit a log polynomial dependence on the number of orbitals. Furthermore, we conduct numerical calculations for band structure determination of the twisted double-layer graphene. We experimentally demonstrate the feasibility and robustness of the P-FQE algorithm using superconducting quantum computers for graphene and Weyl semimetal. One significant advantage of our algorithm is its ability to reduce the requirements of extremely high-performance hardware, making it more suitable for energy spectra determination on noisy intermediate-scale quantum (NISQ) devices.
There has been an increasing research focus on quantum algorithms for condensed matter systems recently, particularly on calculating energy band structures. Here, we propose a quantum algorithm, the powered full quantum eigensolver(P-FQE), by using the exponentiation of operators of the full quantum eigensolver(FQE). This leads to an exponential increase in the success probability of measuring the target state in certain circumstances where the number of generating elements involved in the exponentiation of operators exhibit a log polynomial dependence on the number of orbitals. Furthermore, we conduct numerical calculations for band structure determination of the twisted double-layer graphene. We experimentally demonstrate the feasibility and robustness of the P-FQE algorithm using superconducting quantum computers for graphene and Weyl semimetal. One significant advantage of our algorithm is its ability to reduce the requirements of extremely high-performance hardware, making it more suitable for energy spectra determination on noisy intermediate-scale quantum (NISQ) devices.
There has been an increasing research focus on quantum algorithms for condensed matter systems recently, with a particular emphasis on calculating energy band structures. Here, we propose a quantum algorithm, the powered full quantum eigensolver (P-FQE), by using the power of operators of the full quantum eigensolver. This leads to an exponential increase in the success probability of measuring the target state in certain circumstances where the number of generating elements involved in the power of operators exhibits a log polynomial dependence on the number of orbitals. Furthermore, we conduct numerical calculations for the energy spectrum of the Fermi-Hubbard model and band-structure determination of the twisted double-layer graphene. We experimentally demonstrate the feasibility and robustness of the P-FQE algorithm using superconducting quantum computers for graphene and Weyl semimetal. One significant advantage of our algorithm is its ability to reduce the requirements of extremely high-performance hardware, making it more suitable for energy spectra determination on noisy intermediate-scale quantum devices.
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics. Here, we propose a full quantum eigensolver (FQE) algorithm to calculate the molecular ground energies and electronic structures using quantum gradient descent. Compared to existing classical-quantum hybrid methods such as variational quantum eigensolver (VQE), our method removes the classical optimizer and performs all the calculations on a quantum computer with faster convergence. The gradient descent iteration depth has a favorable complexity that is logarithmically dependent on the system size and inverse of the precision. Moreover, the FQE can be further simplified by exploiting a perturbation theory for the calculations of intermediate matrix elements and obtaining results with a precision that satisfies the requirement of chemistry application. The full quantum eigensolver can be implemented on a near-term quantum computer. With the rapid development of quantum computing hardware, the FQE provides an efficient and powerful tool to solve quantum chemistry problems.
Abstract Variational Quantum Eigensolver (VQE) and its extension, Variational Quantum Deflation (VQD), have emerged as promising algorithms for computing ground and excited state energy eigenvalues of Hamiltonians, particularly in quantum physics, chemistry, and materials science. Recently, the VQE and VQD algorithms were implemented to calculate the electronic band structure described by the tight-binding Hamiltonian. Despite their success for simple models, scalability remains a challenge due to the need for a large number of circuit executions, limited qubit coherence times, and low gate fidelities. In this work, we implemented the VQE and VQD algorithms for tight-binding models of diamond and zincblende crystal structures (Sn, C, Si, Ge, AlP, AlAs, AlSb, and GaP) using a quantum computer simulator. We investigate the scalability challenges, focusing on the significant overhead caused by a large number of quantum circuit executions required to find the energy eigenvalues. Our analysis highlights the substantial amount of both measurement and optimization overheads in VQD, particularly as the number of excited states increases. Based on our findings, we critically discuss the implications of implementing VQD on current noisy intermediate-scale quantum (NISQ) devices.
Investigating the vibro-elastic dispersion relations of architected materials presents a significant challenge due to the complex interplay between the material’s microstructure, inherent physical properties, and wave propagation characteristics. Leveraging on the rapidly growing power of quantum computing, we employ quantum algorithms that are tailored to Noisy Intermediate-scale Quantum (NISQ) specifications to calculate band structures of elastic waves. We demonstrate predictions of dispersion bands with the Variational Quantum Eigensolver (VQE) algorithm for selected architected materials. This research prepares the metamaterial research community for the upcoming era of quantum computing.
This work addresses the critical challenge of excited-state preparation for semiconductor band structure calculations. We introduce a variational adiabatic eigensolver (VAE) protocol that combines adiabatic evolution with variational optimization to prepare high-fidelity eigenstates on noisy intermediate-scale quantum (NISQ) devices. Applying a momentum-space truncation, we accurately compute the electronic band structure of silicon -- an idealized infinite periodic system -- using only a modest number of qubits. Our approach employs multi-qubit parameterized circuits and a phase-based loss function, overcoming limitations of conventional methods. These limitations include the circuit-construction difficulty in traditional adiabatic approaches and the reduced accuracy of variational quantum eigensolvers for excited states. Through rigorous numerical simulation and experimental implementation on a superconducting quantum processor, we successfully prepare silicon's valence-band and conduction-band eigenstates. Single-shot readout yields state fidelities exceeding 96%, and the measured energy expectations agree with theoretical band energies within 0.5 eV. Further refinement via single-frequency oscillation fitting reduces the energy deviation to below 0.01 eV. This framework provides a robust and practical pathway for precisely determining electronic structures in quantum materials.
Quantum computers have the potential to deliver speed-ups for solving certain important problems that are intractable for classical counterparts, making them a promising avenue for advancing modern computation. However, many quantum algorithms require deep quantum circuits, which are challenging to implement on current noisy devices. To address this limitation, variational quantum algorithms (VQAs) have been actively developed, enabling practical quantum computing in the noisy intermediate-scale quantum (NISQ) era. Among them, the variational quantum eigensolver (VQE) stands out as a leading approach for solving problems in quantum chemistry, many-body physics, and even integer factorization. The VQE algorithm can be implemented on various quantum hardware platforms, including photonic systems, quantum dots, trapped ions, neutral atoms, and superconducting circuits. In particular, photonic platforms offer several advantages: they operate at room temperature, exhibit low decoherence, and support multiple degrees of freedom, making them suitable for scalable, high-dimensional quantum computation. Here we present methodologies for realizing VQE on photonic systems, highlighting their potential for practical quantum computing. We first provide a theoretical overview of the VQE framework, focusing on the procedure for variationally estimating ground state energies. We then explore how photonic systems can implement these processes, showing that a wide variety of problems can be addressed using either multiple qubit states or a single qudit state.