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Towards a Description of the Ground State Properties of LiHm Complexes and Reaction Energetics of Hydrogenation of Small Li Clusters using VQE-based Quantum Chemical Calculations

Conference ·
DOI:https://doi.org/10.2172/2560284· OSTI ID:2560284
 [1];  [2];  [1];  [1];  [2]
  1. NETL
  2. University of Pittsburgh
+ Show Author Affiliations
<span style="font-family: Roboto; font-size: 11pt;">This presentation describes the utilization of the variational quantum eigensolver (VQE) using a unitary coupled cluster with singles and doubles (UCCSD) ansatz to simulate a series of LiH</span><sub style="font-family: Roboto; font-size: 11pt;">n</sub><span style="font-family: Roboto; font-size: 11pt;"> molecules (n=1-3), including their singly charged ions. The performance is considered using a simulator by systematically increasing system size, providing data to compare against future VQE calculations. The predicted energy profiles are in semi-quantitative agreement with highly accurate CCSD/FCI methods.</span>
Research Organization:
National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
Sponsoring Organization:
USDOE Office of Fossil Energy and Carbon Management (FECM)
OSTI ID:
2560284
Country of Publication:
United States
Language:
English

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Related Subjects

quantum computing