Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer

• URL: http://arxiv.org/abs/2306.08544v2
• Date: Thu, 26 Oct 2023 11:45:09 GMT
• Title: Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer
• Authors: Matthieu Sarkis, Alessio Fallani, Alexandre Tkatchenko
• Abstract summary: We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer. We calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond.
• Score: 50.24983453990065
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem, with no efficient solution available on classical computers. A widely used model to accurately and efficiently model non-covalent interactions is the Coulomb-coupled quantum Drude oscillator (cQDO) many-body Hamiltonian, for which no exact solution is known. We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer, and we calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library. Our study substantially extends the applicability of quantum computing to atomistic modeling, by showing a proof-of-concept application to non-covalent interactions, beyond the standard electronic-structure problem of small molecules. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond. In addition, our study suggests efficient functional forms for cQDO wavefunctions that can be optimized on classical computers, and capture the bonded-to-noncovalent transition for increasing interatomic distances. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond. In addition, our study suggests efficient functional forms for cQDO wavefunctions that can be optimized on classical computers, and capture the bonded-to-noncovalent transition for increasing interatomic distances.

Related papers

• Electronic Correlations in Multielectron Silicon Quantum Dots [0.3793387630509845]
  Silicon metal-oxide-semiconductor based quantum dots present a promising pathway for realizing practical quantum computers. Hartree-Fock theory is an imperative tool for the electronic structure modelling of multi-electron quantum dots. We present a Hartree-Fock-based method that accounts for these complexities for the modelling of silicon quantum dots.
  arXiv  Detail & Related papers  (2024-07-05T06:46:38Z)
• Simulating polaritonic ground states on noisy quantum devices [0.0]
  We introduce a general framework for simulating electron-photon coupled systems on small, noisy quantum devices. To achieve chemical accuracy, we exploit various symmetries in qubit reduction methods. We measure two properties: ground-state energy, fundamentally relevant to chemical reactivity, and photon number.
  arXiv  Detail & Related papers  (2023-10-03T14:45:54Z)
• Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules [0.0]
  Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods. No quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver algorithm can predict chemically accurate total energies. We show that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem.
  arXiv  Detail & Related papers  (2022-08-15T19:21:17Z)
• 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)
• Computing molecular excited states on a D-Wave quantum annealer [52.5289706853773]
  We demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience.
  arXiv  Detail & Related papers  (2021-07-01T01:02:17Z)
• 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)
• Mapping quantum chemical dynamics problems onto spin-lattice simulators [0.5249805590164901]
  We provide a framework which allows for the solution of quantum chemical nuclear dynamics by mapping these to quantum spin-lattice simulators. Our approach represents a paradigm shift in the methods used to study quantum nuclear dynamics.
  arXiv  Detail & Related papers  (2021-03-12T17:32:52Z)
• Variational Monte Carlo calculations of $\mathbf{A\leq 4}$ nuclei with an artificial neural-network correlator ansatz [62.997667081978825]
  We introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei. We compute the binding energies and point-nucleon densities of $Aleq 4$ nuclei as emerging from a leading-order pionless effective field theory Hamiltonian.
  arXiv  Detail & Related papers  (2020-07-28T14:52:28Z)
• Graph Neural Network for Hamiltonian-Based Material Property Prediction [56.94118357003096]
  We present and compare several different graph convolution networks that are able to predict the band gap for inorganic materials. The models are developed to incorporate two different features: the information of each orbital itself and the interaction between each other. The results show that our model can get a promising prediction accuracy with cross-validation.
  arXiv  Detail & Related papers  (2020-05-27T13:32:10Z)
• Quantum Simulation of 2D Quantum Chemistry in Optical Lattices [59.89454513692418]
  We propose an analog simulator for discrete 2D quantum chemistry models based on cold atoms in optical lattices. We first analyze how to simulate simple models, like the discrete versions of H and H$+$, using a single fermionic atom. We then show that a single bosonic atom can mediate an effective Coulomb repulsion between two fermions, leading to the analog of molecular Hydrogen in two dimensions.
  arXiv  Detail & Related papers  (2020-02-21T16:00:36Z)

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.