Computation of molecular excited states on IBM quantum computers using a discriminative variational quantum eigensolver

• URL: http://arxiv.org/abs/2001.04941v2
• Date: Mon, 12 Apr 2021 09:53:47 GMT
• Title: Computation of molecular excited states on IBM quantum computers using a discriminative variational quantum eigensolver
• Authors: Jules Tilly, Glenn Jones, Hongxiang Chen, Leonard Wossnig, Edward Grant
• Abstract summary: We propose a variational quantum machine learning based method to determine molecular excited states. Our method uses a combination of two parametrized quantum circuits, working in tandem, combined with a Variational Quantum Eigensolver (VQE) to iteratively find the eigenstates of a molecular Hamiltonian.
• Score: 0.965964228590342
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or the accuracy of the results that can be obtained. Several quantum computing methods have been suggested to address this limitation. However, these typically have hardware requirements which may not be achieved in the near term. We propose a variational quantum machine learning based method to determine molecular excited states aiming at being as resilient as possible to the defects of early Noisy Intermediate Scale Quantum (NISQ) computers and demonstrate an implementation for H2 on IBMQ. Our method uses a combination of two parametrized quantum circuits, working in tandem, combined with a Variational Quantum Eigensolver (VQE) to iteratively find the eigenstates of a molecular Hamiltonian.

Related papers

• Parallel Quantum Computing Simulations via Quantum Accelerator Platform Virtualization [44.99833362998488]
  We present a model for parallelizing simulation of quantum circuit executions. The model can take advantage of its backend-agnostic features, enabling parallel quantum circuit execution over any target backend.
  arXiv  Detail & Related papers  (2024-06-05T17:16:07Z)
• Quantum Information Processing with Molecular Nanomagnets: an introduction [49.89725935672549]
  We provide an introduction to Quantum Information Processing, focusing on a promising setup for its implementation. We introduce the basic tools to understand and design quantum algorithms, always referring to their actual realization on a molecular spin architecture. We present some examples of quantum algorithms proposed and implemented on a molecular spin qudit hardware.
  arXiv  Detail & Related papers  (2024-05-31T16:43:20Z)
• Proof-of-concept Quantum Simulator based on Molecular Spin Qudits [39.28601213393797]
  We show the first prototype quantum simulator based on an ensemble of molecular qudits and a radiofrequency broadband spectrometer. Results represent an important step towards the actual use of molecular spin qudits in quantum technologies.
  arXiv  Detail & Related papers  (2023-09-11T16:33:02Z)
• Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states [0.0]
  Folded Spectrum (FS) method as extension to Variational Quantum Eigensolver (VQE) algorithm for computation of molecular excited states. Inspired by the variance-based methods from the Quantum Monte Carlo literature, the FS method minimizes the energy variance, thus requiring a computationally expensive squared Hamiltonian. We apply the FS-VQE method to small molecules for a significant reduction of the computational cost.
  arXiv  Detail & Related papers  (2023-05-08T15:34:56Z)
• Quantum Machine Learning: from physics to software engineering [58.720142291102135]
  We show how classical machine learning approach can help improve the facilities of quantum computers. We discuss how quantum algorithms and quantum computers may be useful for solving classical machine learning tasks.
  arXiv  Detail & Related papers  (2023-01-04T23:37:45Z)
• Optimal Stochastic Resource Allocation for Distributed Quantum Computing [50.809738453571015]
  We propose a resource allocation scheme for distributed quantum computing (DQC) based on programming to minimize the total deployment cost for quantum resources. The evaluation demonstrates the effectiveness and ability of the proposed scheme to balance the utilization of quantum computers and on-demand quantum computers.
  arXiv  Detail & Related papers  (2022-09-16T02:37:32Z)
• Quantum Computing Quantum Monte Carlo [8.69884453265578]
  We propose a hybrid quantum-classical algorithm that integrates quantum computing and quantum Monte Carlo. Our work paves the way to solving practical problems with intermediatescale and early-fault tolerant quantum computers.
  arXiv  Detail & Related papers  (2022-06-21T14:26:24Z)
• Coarse grained intermolecular interactions on quantum processors [0.0]
  We develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules. We demonstrate our method on IBM superconducting quantum processors. We conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime.
  arXiv  Detail & Related papers  (2021-10-03T09:56:47Z)
• Calculation of the ground-state Stark effect in small molecules using the variational quantum eigensolver [0.0]
  We study a quantum simulation for the hydrogen (H2) and lithium hydride (LiH) molecules, at an actual commercially available quantum computer, the IBM Q. Using the Variational Quantum Eigensolver (VQE) method, we study the molecule's ground state energy versus interatomic distance, under the action of stationary electric fields.
  arXiv  Detail & Related papers  (2021-03-22T11:49:42Z)
• Information Scrambling in Computationally Complex Quantum Circuits [56.22772134614514]
  We experimentally investigate the dynamics of quantum scrambling on a 53-qubit quantum processor. We show that while operator spreading is captured by an efficient classical model, operator entanglement requires exponentially scaled computational resources to simulate.
  arXiv  Detail & Related papers  (2021-01-21T22:18:49Z)
• Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers [0.0]
  We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers. We show that using the freed-up quantum resources for increasing the basis set can lead to more accurate results and reductions in the necessary number of quantum computing runs.
  arXiv  Detail & Related papers  (2020-01-31T19:44:37Z)

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.