Quantum simulators offer the potential to utilize the quantum nature of a physical system to study another physical system. In contrast to conventional simulation, which experiences an exponential increase in computational complexity, quantum simulation cost increases only linearly with increasing size of the problem, rendering it a promising tool for applications in quantum chemistry. The variational-quantum-eigensolver algorithm is a particularly promising application for investigating molecular electronic structures. For its experimental implementation, spin-based solid-state qubits have the advantage of long decoherence time and high-fidelity quantum gates, which can lead to high accuracy in the ground-state finding. This study uses the nitrogen-vacancy-center system in diamond to implement the variational-quantum-eigensolver algorithm and successfully finds the eigenvalue of a specific Hamiltonian without the need for error-mitigation techniques. With a fidelity of 98.9% between the converged state and the ideal eigenstate, the demonstration provides an important step toward realizing a scalable quantum simulator in solid-state spin systems.
Quantum simulators offer the potential to utilize the quantum nature of a physical system to study another physical system. In contrast to conventional simulation, which experiences an exponential increase in computational complexity, quantum simulation cost increases only linearly with increasing size of the problem, rendering it a promising tool for applications in quantum chemistry. The variational-quantum-eigensolver algorithm is a particularly promising application for investigating molecular electronic structures. For its experimental implementation, spin-based solid-state qubits have the advantage of long decoherence time and high-fidelity quantum gates, which can lead to high accuracy in the ground-state finding. This study uses the nitrogen-vacancy-center system in diamond to implement the variational-quantum-eigensolver algorithm and successfully finds the eigenvalue of a specific Hamiltonian without the need for error-mitigation techniques. With a fidelity of 98.9% between the converged state and the ideal eigenstate, the demonstration provides an important step toward realizing a scalable quantum simulator in solid-state spin systems.
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.
We present calculations of both the ground-and excited-state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical-quantum protocol.We focus on the negatively charged nitrogen-vacancy center in diamond and on the double vacancy in 4H SiC, which are of interest for the realization of quantum technologies.We employ a recently developed first-principles quantum embedding theory to describe point defects embedded in a periodic crystal and to derive an effective Hamiltonian, which is then transformed to a qubit Hamiltonian by means of a parity transformation.We use the variational quantum eigensolver (VQE) and quantum subspace expansion methods to obtain the ground and excited states of spin qubits, respectively, and we propose a promising strategy for noise mitigation.We show that by combining zero-noise extrapolation techniques and constraints on electron occupation to overcome the unphysical-state problem of the VQE algorithm, one can obtain reasonably accurate results on near-term-noisy architectures for ground-and excited-state properties of spin defects.
Exponential scaling presents a significant challenge in electronic structure calculations performed on classical computers. This paper explores how quantum computer algorithms can accurately represent quantum systems. Variational Quantum Eigensolver (VQE) algorithm is used to compute the ground state energy of hydrogen and helium sequences by implementing variational principle and quantum gates as trial wavefunction. This technique combines classical optimization with quantum computing calculations to simulate quantum systems on noisy and resource-limited computers. The resulting calculated energy is highly consistent to the corresponding exact values and Hartree-Fock calculations with a trend of when the number of atoms increases the calculated energy becomes more negative, leading to a decrease in the percentage error. Moreover, the convergence of the ground state energy of hydrogen and helium atoms was effectively optimized. The desired energy was reached, proven by adjusting the expectation value, and gradually achieving unity in state overlap. These findings demonstrate the VQE method's accuracy in calculating simple quantum systems and its scalability for larger atomic and molecular system, such as those in quantum chemistry and material science. However, challenges in quantum computer simulations, such as limited in qubit numbers and the presence of noise, require further advancements. Therefore, implementing a larger basis sets, advanced qubit mapping, specific chemistry ansatz, and flexible optimization techniques is one way to improve overall calculation.
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state of a quantum system and is expected to work on even such a device. The deep VQE [K. Fujii, et al., arXiv:2007.10917] is an extension of the original VQE algorithm, which takes a divide-and-conquer approach to relax the hardware requirement. While the deep VQE is successfully applied for spin models and periodic material, its validity on a molecule, where the Hamiltonian is highly nonlocal in the qubit basis, is still unexplored. Here, we discuss the performance of the deep VQE algorithm applied to quantum chemistry problems. Specifically, we examine different subspace-forming methods and compare their accuracy and complexity on a 10 H-atom treelike molecule as well as a 13 H-atom version. Additionally, we examine the performance on the natural occurring molecule retinal. This work also proposes multiple methods to lower the number of qubits required to calculate the ground state of a molecule. We find that the deep VQE can simulate the electron-correlation energy of the ground state to an error of below 1%, thus helping us to reach chemical accuracy in some cases. The accuracy differences and qubits' reduction highlights the basis creation method's impact on the deep VQE.
As a hybrid quantum-classical algorithm, the variational quantum eigensolver is widely applied in quantum chemistry simulations, especially in computing the electronic structure of complex molecular systems. However, on existing noisy intermediate-scale quantum devices, some factors such as quantum decoherence, measurement errors, and gate operation imprecisions are unavoidable. To overcome these challenges, this study proposes an efficient noise-mitigating variational quantum eigensolver for accurate computation of molecular ground state energies in noisy environments. We design the quantum circuit with reference to the structure of matrix product states and utilize it to pre-train the circuit parameters, which ensures circuit stability and mitigates fluctuations caused by initialization. We also employ zero-noise extrapolation to mitigate quantum noise and combine it with neural networks to improve the accuracy of the noise-fitting function, which significantly eliminates noise interference. Furthermore, we implement an intelligent grouping strategy for measuring Hamiltonian Pauli strings, which not only reduces measurement errors but also improves sampling efficiency. We perform numerical simulations to solve the ground state energy of the H4molecule by using MindSpore Quantum framework, and the results demonstrate that our algorithm can constrain noise errors within the range of O(10−2)∼O(10−1), outperforming mainstream variational quantum eigensolvers. This work provides a new strategy for high-precision quantum chemistry calculations on near-term noisy quantum hardware.
Learning the Hamiltonian of a quantum system is indispensable for prediction of the system dynamics and realization of high fidelity quantum gates. However, it is a significant challenge to efficiently characterize the Hamiltonian which has a Hilbert space dimension exponentially growing with the system size. Here, we develop and implement an adaptive method to learn the effective Hamiltonian of an 11-qubit quantum system consisting of one electron spin and ten nuclear spins associated with a single nitrogen-vacancy center in a diamond. We validate the estimated Hamiltonian by designing universal quantum gates based on the learnt Hamiltonian and implementing these gates in the experiment. Our experimental result demonstrates a well-characterized 11-qubit quantum spin register with the ability to test quantum algorithms, and shows our Hamiltonian learning method as a useful tool for characterizing the Hamiltonian of the nodes in a quantum network with solid-state spin qubits.