Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer

• URL: http://arxiv.org/abs/2409.15908v1
• Date: Tue, 24 Sep 2024 09:24:29 GMT
• Title: Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer
• Authors: Gabriel Greene-Diniz, Chris N. Self, Michal Krompiec, Luuk Coopmans, Marcello Benedetti, David Muñoz Ramo, Matthias Rosenkranz,
• Abstract summary: Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement. Our results show that the one-orbital entanglement unless opposite-spin open shell configurations are present in the wavefunction.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O$_2$ molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of measurements by finding commuting sets of Pauli operators. Using low overhead noise reduction techniques we calculate von Neumann entropies in excellent agreement with noiseless benchmarks, indicating that correlations and entanglement between molecular orbitals can be accurately estimated from a quantum computation. Our results show that the one-orbital entanglement vanishes unless opposite-spin open shell configurations are present in the wavefunction.

Related papers

• Molecular dynamics with time dependent quantum Monte Carlo [0.0]
  We propose an ab initio method to solve quantum many-body problems of molecular dynamics. Both electrons and nuclei can be treated quantum mechanically where the guiding waves obey a set of coupled Schrodinger equations. The method takes into account local and non-local quantum correlation effects in a self consistent manner.
  arXiv  Detail & Related papers  (2025-01-27T15:21:55Z)
• Dynamic correlations with time dependent quantum Monte Carlo [0.0]
  We introduce the 'effective potential' correction within the recently proposed time-dependent quantum Monte Carlo methodology. The associated correlation length is calculated by adaptive kernel density estimation. The general formalism is developed and tested on one-dimensional Helium atom in laser field of different intensity and carrier frequency.
  arXiv  Detail & Related papers  (2025-01-27T14:21:31Z)
• Quantum Information reveals that orbital-wise correlation is essentially classical in Natural Orbitals [0.0]
  We investigate the nature of the orbital-wise electron correlations in wavefunctions of realistic cases classical or quantum. Our analysis reveals a notable distinction between classical and quantum mutual information in molecular systems. This finding suggests that wavefunction correlations, when viewed through the appropriate orbital basis, are predominantly classical.
  arXiv  Detail & Related papers  (2024-04-22T11:26:56Z)
• What Can Quantum Information Theory Offer to Quantum Chemistry? [1.0485739694839669]
  We first translate quantum information concepts such as entanglement and correlation into the context of quantum chemical systems. We establish two conceptually distinct perspectives on electron correlation' leading to a notion of orbital and particle correlation. Our results provide theoretical justification for the long-favored natural orbitals for simplifying electronic structures.
  arXiv  Detail & Related papers  (2024-03-12T19:38:17Z)
• Accurate harmonic vibrational frequencies for diatomic molecules via quantum computing [0.0]
  We propose a promising qubit-efficient quantum computational approach to calculate the harmonic vibrational frequencies of a set of neutral closed-shell diatomic molecules. We show that the variational quantum circuit with the chemistry-inspired UCCSD ansatz can achieve the same accuracy as the exact diagonalization method.
  arXiv  Detail & Related papers  (2023-12-19T16:44:49Z)
• A hybrid quantum-classical algorithm for multichannel quantum scattering of atoms and molecules [62.997667081978825]
  We propose a hybrid quantum-classical algorithm for solving the Schr"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes the fundamental scattering $S$-matrix. We show how the algorithm could be scaled up to simulate collisions of large polyatomic molecules.
  arXiv  Detail & Related papers  (2023-04-12T18:10:47Z)
• Trapped-Ion Quantum Simulation of Collective Neutrino Oscillations [55.41644538483948]
  We study strategies to simulate the coherent collective oscillations of a system of N neutrinos in the two-flavor approximation using quantum computation. We find that the gate complexity using second order Trotter- Suzuki formulae scales better with system size than with other decomposition methods such as Quantum Signal Processing.
  arXiv  Detail & Related papers  (2022-07-07T09:39:40Z)
• Tuning long-range fermion-mediated interactions in cold-atom quantum simulators [68.8204255655161]
  Engineering long-range interactions in cold-atom quantum simulators can lead to exotic quantum many-body behavior. Here, we propose several tuning knobs, accessible in current experimental platforms, that allow to further control the range and shape of the mediated interactions.
  arXiv  Detail & Related papers  (2022-03-31T13:32:12Z)
• 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)
• Counteracting dephasing in Molecular Nanomagnets by optimized qudit encodings [60.1389381016626]
  Molecular Nanomagnets may enable the implementation of qudit-based quantum error-correction codes. A microscopic understanding of the errors corrupting the quantum information encoded in a molecular qudit is essential.
  arXiv  Detail & Related papers  (2021-03-16T19:21:42Z)
• Evolution of a Non-Hermitian Quantum Single-Molecule Junction at Constant Temperature [62.997667081978825]
  We present a theory for describing non-Hermitian quantum systems embedded in constant-temperature environments. We find that the combined action of probability losses and thermal fluctuations assists quantum transport through the molecular junction.
  arXiv  Detail & Related papers  (2021-01-21T14:33:34Z)

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.