Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

• URL: http://arxiv.org/abs/2308.00667v1
• Date: Tue, 1 Aug 2023 17:03:10 GMT
• Title: Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene
• Authors: Joshua Goings and Luning Zhao and Jacek Jakowski and Titus Morris and Raphael Pooser
• Abstract summary: Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. We employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations.
• Score: 0.2624902795082451
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date.

Related papers

• Resource-Efficient Quantum Circuits for Molecular Simulations: A Case Study of Umbrella Inversion in Ammonia [1.439738350540859]
  We develop a novel quantum circuit that reduces the required circuit depth and number of two-qubit entangling gates by about 60%. Even in the presence of device noise, these novel shallower circuits yielded substantially low error rates.
  arXiv  Detail & Related papers  (2023-12-07T11:30:09Z)
• Modular Cluster Circuits for the Variational Quantum Eigensolver [0.0]
  In the present work, we introduce a modular 2-qubit cluster circuit that allows for the design of a shallow-depth quantum circuit. The design was tested on the H2, (H2) and LiH molecules, as well as the finite-size transverse-field Ising model.
  arXiv  Detail & Related papers  (2023-05-08T02:33:33Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers [0.471876092032107]
  Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between the expressivity of the VQE ansatz versus the number of quantum gates required to implement the ansatz. We run end-to-end VQE algorithms with up to 12 qubits and 72 variational parameters - the largest full VQE simulation with a correlated wave function on quantum hardware.
  arXiv  Detail & Related papers  (2022-12-05T18:40:54Z)
• Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems [0.0]
  Current devices only allow for hybrid quantum-classical algorithms with a shallow circuit depth, such as variational quantum eigensolver (VQE) In this study, we report the importance of the Hamiltonian symmetry in constructing VQE circuits adaptively. We demonstrate that symmetry-projection can provide a simple yet effective solution to this problem, by keeping the quantum state in the correct symmetry space, to reduce the overall gate operations.
  arXiv  Detail & Related papers  (2022-05-14T17:08:18Z)
• Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry [51.827942608832025]
  Near-term quantum computers can calculate the ground-state properties of small molecules. We show how the structure of the computational ansatz as well as the errors induced by device noise affect the calculation.
  arXiv  Detail & Related papers  (2021-12-31T16:33:10Z)
• Circuit Symmetry Verification Mitigates Quantum-Domain Impairments [69.33243249411113]
  We propose circuit-oriented symmetry verification that are capable of verifying the commutativity of quantum circuits without the knowledge of the quantum state. In particular, we propose the Fourier-temporal stabilizer (STS) technique, which generalizes the conventional quantum-domain formalism to circuit-oriented stabilizers.
  arXiv  Detail & Related papers  (2021-12-27T21:15:35Z)
• Simulating the Mott transition on a noisy digital quantum computer via Cartan-based fast-forwarding circuits [62.73367618671969]
  Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model. Quantum and hybrid quantum-classical algorithms have been proposed to efficiently solve impurity models. This work presents the first computation of the Mott phase transition using noisy digital quantum hardware.
  arXiv  Detail & Related papers  (2021-12-10T17:32:15Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)
• Gate-free state preparation for fast variational quantum eigensolver simulations: ctrl-VQE [0.0]
  VQE is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. We propose an alternative algorithm where the quantum circuit used for state preparation is removed entirely and replaced by a quantum control routine. As with VQE, the objective function optimized is the expectation value of the qubit-mapped molecular Hamiltonian.
  arXiv  Detail & Related papers  (2020-08-10T17:53:09Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.