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The Electron Density: A Fidelity Witness for Quantum Computation

SND-ID: 2023-198. Version: 1. DOI: https://doi.org/10.5878/0n2y-dp56

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Citation

Creator/Principal investigator(s)

Mårten Skogh - Chalmers University of Technology, Department of Chemistry and Chemical Engineering orcid

Martin Rahm - Chalmers University of Technology, Department of Chemistry and Chemical Engineering orcid

Phalgun Lolur - Chalmers University of Technology, Department of Chemistry and Chemical Engineering orcid

Werner Barucha-Dobrautz - Chalmers University of Technology, Department of Chemistry and Chemical Engineering orcid

Research principal

Chalmers University of Technology rorId

Description

Electron densities calculated using physical (superconducting qubits) and simulated quantum computers for the hydrogen molecule (H2), lithium hydride (LiH), di-lithium (Li2), and hydrogen cyanide (HCN). Additionally, the reduced one-particle density matrix (1-RDM) and results of topological analysis for the mentioned molecules. Calculations on physical quantum hardware were performed on Särimner, a quantum processor with three superconducting qubits. Simulations of quantum computers were performed with Qiskit.

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Method and outcome

Data format / data structure

Data collection

Data collection 1

  • Mode of collection: Physical measurements and tests
  • Description of the mode of collection: Calculations performed on quantum computers
  • Data collector: Chalmers University of Technology

Data collection 2

  • Mode of collection: Simulation
  • Description of the mode of collection: Simulations of noise and noise-free quantum computers
  • Data collector: Chalmers University of Technology
Geographic coverage
Administrative information

Contributor(s)

Janka Biznárová - Chalmers University of Technology, Department of Microtechnology and Nanoscience orcid

Amr Osman - Chalmers University of Technology, Department of Microtechnology and Nanoscience

Christopher Warren - Chalmers University of Technology, Department of Microtechnology and Nanoscience orcid

Jonas Bylander - Chalmers University of Technology, Department of Microtechnology and Nanoscience orcid

Giovanna Tancredi - Chalmers University of Technology, Department of Microtechnology and Nanoscience orcid

Funding 1

  • Funding agency: European Commission rorId
  • Funding agency's reference number: HORIZON-CL4-2022-QUANTUM-01-SGA
  • Project name on the application: OpenSuperQPlus100

Funding 2

  • Funding agency: Swedish Research Council rorId
  • Funding agency's reference number: 2022-06725
  • Project name on the application: NAISS

Funding 3

  • Funding agency: Wallenberg Center for Quantum Technology (WACQT) rorId

Funding 4

  • Funding agency: Swedish Research Council rorId
  • Funding agency's reference number: 2018-0597

Funding 5

  • Funding agency: European Commission rorId
  • Funding agency's reference number: 101062864
  • Project name on the application: Marie Skłodowska-Curie grant
... Show more..

Funding 1

  • Funding agency: European Commission rorId
  • Funding agency's reference number: HORIZON-CL4-2022-QUANTUM-01-SGA
  • Project name on the application: OpenSuperQPlus100

Funding 2

  • Funding agency: Swedish Research Council rorId
  • Funding agency's reference number: 2022-06725
  • Project name on the application: NAISS

Funding 3

  • Funding agency: Wallenberg Center for Quantum Technology (WACQT) rorId

Funding 4

  • Funding agency: Swedish Research Council rorId
  • Funding agency's reference number: 2018-0597

Funding 5

  • Funding agency: European Commission rorId
  • Funding agency's reference number: 101062864
  • Project name on the application: Marie Skłodowska-Curie grant

Funding 6

  • Funding agency: European Commission rorId
  • Funding agency's reference number: H2020-FETFLAG-2018-03
  • Project name on the application: OpenSuperQ
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Topic and keywords

Research area

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Other physics topics (Standard för svensk indelning av forskningsämnen 2011)

Keywords

Computational chemistry, Quantum computers, Electronic structure

Publications

M. Skogh, W. Dobrautz, P. Lolur, C. Warren, J. Biznárová, A. Osman, G. Tancredi, J. Bylander and M. Rahm. The Electron Density: A Fidelity Witness for Quantum Computation. Chem. Sci., 2024.
DOI: https://doi.org/10.1039/D3SC05269A

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License

CC BY 4.0

Versions

Version 1. 2024-01-11

Version 1: 2024-01-11

DOI: https://doi.org/10.5878/0n2y-dp56

Published: 2024-01-11