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arXiv:2402.07100 · Physical Review A

Many-body eigenstates from quantum manifold optimization

Scott E. Smart, Prineha Narang

Published Nov 21, 2024• 3 citations
arXivHTMLPDF

Abstract

Quantum computing offers several new pathways toward finding many-body eigenstates, with variational approaches being some of the most flexible and near-term oriented. These require particular parametrizations of the state and, for solving multiple eigenstates, must incorporate orthogonality. In this work, we use techniques from manifold optimization to arrive at solutions of the many-body eigenstate problem via direct minimization over the Stiefel and Grassmannian manifolds, avoiding parametrizations of the states and allowing for multiple eigenstates to be simultaneously calculated. These Riemannian manifolds naturally encode orthogonality constraints and have efficient quantum representations of the states and tangent vectors. We provide example calculations for quantum many-body molecular systems and discuss different pathways for solving the multiple eigenstate problem.

DOI
10.1103/physreva.110.052430

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Quantum computing offers several new pathways toward finding many-body eigenstates, with variational approaches being some of the most flexible and near-term oriented. These require particular parametrizations of the state and, for solving multiple eigenstates, must incorporate orthogonality. In this work, we use techniques from manifold optimization to arrive at solutions of the many-body eigenstate problem via direct minimization over the Stiefel and Grassmannian manifolds, avoiding parametrizations of the states and allowing for multiple eigenstates to be simultaneously calculated. These Riemannian manifolds naturally encode orthogonality constraints and have efficient quantum representations of the states and tangent vectors. We provide example calculations for quantum many-body molecular systems and discuss different pathways for solving the multiple eigenstate problem.
computations of the ground and excited electronic states. While substantial progress has been made in designing physically informed quantum algorithms to address the ground state under the constraints of near-term quantum hardware, relatively fewer developments exist for reliably computing excited state energetics, presumably due to the growing complexity of the quantum circuits for excited eigenroots. In this work, we exploit the inherent point-group and spin symmetries of molecular systems to construct symmetry-adapted sets of orthogonal reference states which are evolved with a common symmetry-scalar unitary, enabling the simultaneous determination of ground and excited eigenroots. By minimizing the energy functional over a restricted symmetry-adapted correlated manifold, the weighted subspace-search variational quantum eigensolver enables us to directly target multiple eigenroots within each spatial and spin symmetry sector. This physically motivated selection of references and the unitary confer substantial flexibility to the weighted energy landscape, largely allowing the optimization to avoid numerical traps and converge directly to the targeted eigenstates. More crucially, symmetry resolution also enables access to a larger number of eigenstates without substantially increasing the complexity of the cost function. Through benchmarking on moderate to strongly correlated molecular systems, we demonstrate the accuracy and advantages of our approach relative to several established excited state algorithms on quantum computers.
Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, we propose a variational quantum algorithm for solving the non-Hermitian Hamiltonian by minimizing a type of energy variance, where zero variance can naturally determine the eigenvalues and the associated left and right eigenstates. Moreover, the energy is set as a parameter in the cost function and can be tuned to scan the whole spectrum efficiently by using a two-step optimization scheme. Through numerical simulations, we demonstrate the algorithm for preparing the left and right eigenstates, verifying the biorthogonal relations, as well as evaluating the observables. We also investigate the impact of quantum noise on our algorithm and show that its performance can be largely improved using error mitigation techniques. Therefore, our work suggests an avenue for solving non-Hermitian quantum many-body systems with variational quantum algorithms on near-term noisy quantum computers.
Solving for the lowest energy eigenstate of the many-body Schrodinger equation is a cornerstone problem that hinders understanding of a variety of quantum phenomena. The difficulty arises from the exponential nature of the Hilbert space which casts the governing equations as an eigenvalue problem of exponentially large, structured matrices. Variational methods approach this problem by searching for the best approximation within a lower-dimensional variational manifold. In this work we use graph neural networks to define a structured variational manifold and optimize its parameters to find high quality approximations of the lowest energy solutions on a diverse set of Heisenberg Hamiltonians. Using graph networks we learn distributed representations that by construction respect underlying physical symmetries of the problem and generalize to problems of larger size. Our approach achieves state-of-the-art results on a set of quantum many-body benchmark problems and works well on problems whose solutions are not positive-definite. The discussed techniques hold promise of being a useful tool for studying quantum many-body systems and providing insights into optimization and implicit modeling of exponentially-sized objects.
Inspired by recent developments in various areas of science relevant to quantum computing, we introduce quantum manifold optimization (QMO) as a promising framework for solving constrained optimization problems in next-generation wireless communication systems. We begin by showing how classical wireless design problems - such as pilot design in cell-free (CF)-massive MIMO (mMIMO), beamformer optimization in gigantic multiple input multiple output (MIMO), and reconfigurable intelligent surface (RIS) phase tuning - naturally reside on structured manifolds like the Stiefel, Grassmannian, and oblique manifolds, with the latter novelly formulated in this work. Then, we demonstrate how these problems can be reformulated as trace-based quantum expectation values over variationally-encoded quantum states. While theoretical in scope, the work lays a foundation for a new class of quantum optimization algorithms with broad application to the design of future beyond-sixth-generation (B6G) systems.
Determining the low-energy eigenspectra of quantum many-body systems is a long-standing challenge in physics. In this paper, we solve this problem by introducing two algorithms to determine low-energy eigenstates based on a compact matrix product state (MPS) representation of multiple targeted eigenstates. The first algorithm utilizes a canonicalization approach that takes advantage of the imaginary-time evolution of multitarget MPSs, offering faster convergence and ease of implementation. The second algorithm employs a variational approach that optimizes local tensors on the Grassmann manifold, capable of achieving higher accuracy. These algorithms can be used independently or combined to enhance convergence speed and accuracy. We apply them to the transverse-field Ising model and demonstrate that the calculated low-energy eigenspectra agree remarkably well with the exact solution. Moreover, the eigenenergies exhibit uniform convergence in gapped phases, suggesting that the low-energy excited eigenstates have nearly the same level of accuracy as the ground state. Our results highlight the accuracy and versatility of multitarget MPS-based algorithms for determining low-energy eigenspectra and their potential applications in quantum many-body physics.
Several tensor networks are built of isometric tensors, i.e. tensors satisfying W\dagger W = \mathbb{1} W † W = 1 . Prominent examples include matrix product states (MPS) in canonical form, the multiscale entanglement renormalization ansatz (MERA), and quantum circuits in general, such as those needed in state preparation and quantum variational eigensolvers. We show how gradient-based optimization methods on Riemannian manifolds can be used to optimize tensor networks of isometries to represent e.g. ground states of 1D quantum Hamiltonians. We discuss the geometry of Grassmann and Stiefel manifolds, the Riemannian manifolds of isometric tensors, and review how state-of-the-art optimization methods like nonlinear conjugate gradient and quasi-Newton algorithms can be implemented in this context. We apply these methods in the context of infinite MPS and MERA, and show benchmark results in which they outperform the best previously-known optimization methods, which are tailor-made for those specific variational classes. We also provide open-source implementations of our algorithms.