Efficient VQE with the perturbation method

H.G.H. Dixon

Kosuke Mitarai, Yasunari Suzuki, Wataru Mizukami +2 more

Variational quantum algorithms are considered to be appealing applications of near-term quantum computers. However, it has been unclear whether they can outperform classical algorithms or not. To reveal their limitations, we must seek a technique to benchmark them on large-scale problems. Here we propose a perturbative approach for efficient benchmarking of variational quantum algorithms. The proposed technique performs perturbative expansion of a circuit consisting of Clifford and Pauli rotation gates, which is enabled by exploiting the classical simulatability of Clifford circuits. Our method can be applied to a wide family of parameterized quantum circuits consisting of Clifford gates and single-qubit rotation gates. The approximate optimal parameter obtained by the method can also serve as an initial guess for further optimizations on a quantum device. As the first application of the method, we perform a benchmark of so-called hardware-efficient-type ansatzes when they are applied to the variational quantum eigensolver (VQE) of one-dimensional hydrogen chains up to ${\mathrm{H}}_{24}$, which corresponds to a 48-qubit system using a standard workstation. This is the largest scale benchmark of the VQE to the best of our knowledge and reveals the limitation of hardware-efficient-type ansatzes.

Matthias Loipersberger, Fionn D. Malone, Alicia R. Welden +7 more

The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we present a quantum extended random-phase approximation (ERPA) treatment of the SAPT second-order induction and dispersion terms, including exchange counterparts. Together with previous work on first-order terms, this provides a recipe for complete SAPT(VQE) interaction energies up to second order. The SAPT interaction energy terms are computed as first-level observables with no subtraction of monomer energies invoked, and the only quantum observations needed are the the VQE one- and two-particle density matrices. We find empirically that SAPT(VQE) can provide accurate interaction energies even with coarsely optimized, low circuit depth wavefunctions from the quantum computer, simulated through ideal statevectors. The errors on the total interaction energy are orders of magnitude lower than the corresponding VQE total energy errors of the monomer wavefunctions.

Hayley Dixon

Edward G. Hohenstein

The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical implementations of analytical derivative theory take advantage of explicit computational access to the approximate electronic wavefunctions in question, which is not possible for the emerging case of hybrid quantum/classical methods. Here, we develop an efficient Lagrangian-based approach for analytical first derivatives of hybrid quantum/classical methods using only observable quantities from the quantum portion of the algorithm. Specifically, we construct the key first-derivative property of the nuclear energy gradient for the recently-developed multistate, contracted variant of the variational quantum eigensolver (MC-VQE) within the context of the ab initio exciton model (AIEM). We show that a clean separation between the quantum and classical parts of the problem is enabled by the definition of an appropriate set of relaxed density matrices, and show how the wavefunction response equations in the quantum part of the algorithm (coupled-perturbed MC-VQE or CP-MC-VQE equations) are decoupled from the wavefunction response equations and and gradient perturbations in the classical part of the algorithm. We explore the magnitudes of the Hellmann-Feynman and response contributions to the gradients in quantum circuit simulations of MC-VQE+AIEM and demonstrate a quantum circuit simulator implementation of adiabatic excited state dynamics with MC-VQE+AIEM.

Francisco Soto, Braulio Misael Villegas-Martínez, H. M. Moya-Cessa