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Title: Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator

Journal Article · · AIP Advances
DOI: https://doi.org/10.1063/5.0188249 · OSTI ID:2337613
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [4]
  1. National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States); Univ. of Pittsburgh, PA (United States)
  2. National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States); NETL Support Contractor, Pittsburgh, PA (United States)
  3. National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States)
  4. Univ. of Pittsburgh, PA (United States)
+ Show Author Affiliations

In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiHn, n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiHn species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.

Research Organization:
National Energy Technology Laboratory (NETL), Pittsburgh, PA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Fossil Energy and Carbon Management (FECM); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
2337613
Alternate ID(s):
OSTI ID: 2438425
Journal Information:
AIP Advances, Journal Name: AIP Advances Journal Issue: 3 Vol. 14; ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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97 MATHEMATICS AND COMPUTING
coupled-cluster methods
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ions and properties
quantum simulators
quantum computing
variational methods