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arXiv:2203.05275 · Physical Review A

Calculating the ground-state energy of benzene under spatial deformations with noisy quantum computing

Wassil Sennane, Jean‐Philip Piquemal, Marko J. Rančić

Published Jan 11, 2023• 19 citations
arXivHTMLPDF

Abstract

In this paper we calculate the ground-state energy of benzene under spatial deformations by using the variational quantum eigensolver. The primary goal of the study is to estimate the feasibility of using quantum computing Ans\"atze on near-term devices to solve problems with a large number of orbitals in regions where classical methods are known to fail. Furthermore, by combining our advanced simulation platform with real quantum computers, we provide an analysis of how the noise, inherent to quantum computers, affects the results. At the center of our study are the hardware efficient and quantum unitary coupled-cluster (QUCC) Ans\"atze. First, we find that the hardware efficient Ansatz has the potential to outperform mean-field methods for extreme deformations of benzene. However, key problems remain at equilibrium, preventing real chemical application. Moreover, the hardware efficient Ansatz yields results that strongly depend on the initial guess of parameters (in both noisy and noiseless cases) and optimization issues have a higher impact on their convergence than noise. This is confirmed by comparison with real quantum computing demonstrations. On the other hand, the QUCC Ansatz alternative exhibits deeper circuits. Therefore, noise effects increase and are so extreme that the method never outperform mean-field theories. Our dual simulator, (8--16)-qubit QPU computations of QUCC Ansatz appears to be much more sensitive to hardware noise than shot noise, which further indicates where the noise-reduction efforts should be directed. Finally, the study shows that the QUCC method better captures the physics of the system as the QUCC method can be utilized together with the H\"uckel approximation. We discussed how going beyond this approximation sharply increases the optimization complexity of such a difficult problem.

DOI
10.1103/physreva.107.012416

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In this paper we calculate the ground-state energy of benzene under spatial deformations by using the variational quantum eigensolver. The primary goal of the study is to estimate the feasibility of using quantum computing Ans"atze on near-term devices to solve problems with a large number of orbitals in regions where classical methods are known to fail. Furthermore, by combining our advanced simulation platform with real quantum computers, we provide an analysis of how the noise, inherent to quantum computers, affects the results. At the center of our study are the hardware efficient and quantum unitary coupled-cluster (QUCC) Ans"atze. First, we find that the hardware efficient Ansatz has the potential to outperform mean-field methods for extreme deformations of benzene. However, key problems remain at equilibrium, preventing real chemical application. Moreover, the hardware efficient Ansatz yields results that strongly depend on the initial guess of parameters (in both noisy and noiseless cases) and optimization issues have a higher impact on their convergence than noise. This is confirmed by comparison with real quantum computing demonstrations. On the other hand, the QUCC Ansatz alternative exhibits deeper circuits. Therefore, noise effects increase and are so extreme that the method never outperform mean-field theories. Our dual simulator, (8--16)-qubit QPU computations of QUCC Ansatz appears to be much more sensitive to hardware noise than shot noise, which further indicates where the noise-reduction efforts should be directed. Finally, the study shows that the QUCC method better captures the physics of the system as the QUCC method can be utilized together with the H"uckel approximation. We discussed how going beyond this approximation sharply increases the optimization complexity of such a difficult problem.
The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the behavior of these noisy quantum circuits using numerical simulations to estimate the accuracy and fidelity of the prepared quantum states relative to the ground truth obtained by conventional means. We implement several different types of ansatz circuits derived from unitary coupled cluster theory for the purposes of estimating the ground-state energy of sodium hydride using the variational quantum eigensolver algorithm. We show how relative error in the energy and the fidelity scale with the levels of gate-based noise, the internuclear configuration, the ansatz circuit depth, and the parameter optimization methods.
This is a case study of the variational quantum eigensolver (VQE) method using numerical simulations to test the influence of noise on the accuracy of the underlying circuit ansatz. We investigate a computational chemistry application of VQE to calculate the electronic ground state and its energy for Sodium Hydride (NaH), a prototypical two-electron problem. Using a one-parameter ansatz derived from unitary coupled cluster (UCC) theory, we simulate the effects of noise on the energy expectation value and variance with respect to the ansatz parameter. These numerical simulations provide insights into the accuracy of the prepared quantum state and the efficiency of the classical optimizer that iteratively refines the ansatz. We conduct a comparative study between analytical results derived for the UCC ansatz in the absence of noise and the noisy numerical simulation results obtained using an isotropic depolarizing noise model for each gate. We also compare the relative increase in noise on logically equivalent UCC ansatz circuits generated by randomized compiling. Notably, we observe that the intrinsic variance in the energy due to the simplicity of the ansatz itself compares with the noise induced by the bare circuit.
Abstract The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the behavior of these noisy quantum circuits using numerical simulations to estimate the accuracy and fidelity of the prepared quantum states relative to the ground truth obtained by conventional means. We implement several different types of ansatz circuits derived from unitary coupled cluster theory for the purposes of estimating the ground-state energy of sodium hydride using the variational quantum eigensolver algorithm. We show how relative error in the energy and the fidelity scale with the levels of gate-based noise, the internuclear configuration, the ansatz circuit depth, and the parameter optimization methods.
High Resolution Image Download MS PowerPoint Slide Quantum computers have the potential to efficiently solve the electronic structure problem but are currently limited by noise and shallow circuits. We present an enhanced Variational Quantum Eigensolver (VQE) ansatz based on the Qubit Coupled Cluster (QCC) approach that requires optimization of only n parameters, where n is the number of Pauli string generators, rather than the typical n + 2 m parameters, where m is the number of qubits. We evaluate the ground state energies and molecular dissociation curves of strongly correlated molecules, namely O 3 and Li 4, using active spaces of varying sizes in conjunction with our enhanced QCC ansatz, Unitary Coupled Cluster Single–Double (UCCSD) ansatz, and the classical Coupled Cluster Singles and Doubles (CCSD) method. Compared to UCCSD, our approach significantly reduces the number of parameters while maintaining high accuracy. Numerical simulations demonstrate the effectiveness of our approach, and experiments on superconducting and trapped-ion quantum computers showcase its practicality on real hardware. By eliminating the need for symmetry-restoring gates and reducing the number of parameters, our enhanced QCC ansatz enables accurate quantum chemistry calculations on near-term quantum devices for strongly correlated systems.
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the implementation of the VQE for molecular problems on NISQ devices, specifically applied to estimate the ground state energy of the BeH2 molecule using hardware-efficient and chemically informed ansätze. This work clarifies several under-documented aspects in the literature, such as the construction of the electronic Hamiltonian, the transformation of fermionic operators into qubit operators via second quantization, and the mathematical framework's details for the unitary coupled cluster single and double (UCCSD) ansatz. Our methodology, implemented using Qiskit 1.2, the latest release as of the date of this writing, is demonstrated on a noiseless simulator and further tested with noisy quantum circuits. The resilience of the VQE to quantum noise remains an open question. This study compares the computational accuracy of ground state energy estimations for molecules using the VQE across three different current quantum hardware noise models. Furthermore, our experiment on IBM's 156-qubit actual quantum computer revealed valuable insights on the real performance of the VQE on current quantum hardware.
molecule, emphasizing practical implementation and performance on current quantum hardware. Our research presents a comparative study of HEA and UCCSD ansätze on noiseless and noisy simulations and implements VQE on recent IBM quantum computer noise models and a real quantum computer, IBM Fez, providing a fully functional code employing Qiskit 1.2. Our experiments confirm UCCSD's reliability in ideal conditions, while the HEA demonstrates greater robustness to hardware noise, achieving chemical accuracy on state-vector simulation (SVS). The results reveal that achieving ground-state energy within chemical accuracy is feasible without error mitigation during VQE convergence. We demonstrate that current quantum devices effectively optimize circuit parameters despite misestimating simulated energies. The SVS-evaluated energies provide a more accurate representation of the solution quality compared to QPU-estimated energy values, indicating that VQE converges to the correct ground state despite quantum noise. Our study also applies noise mitigation as a postprocessing technique, using zero-noise extrapolation (ZNE) on a real quantum computer. The detailed methodologies presented in this study, including Hamiltonian construction and Fermionic-to-qubit transformations, facilitate flexible adaptation of the VQE approach for various algorithm variants and across different levels of algorithmic implementation.