Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations
| Autor: | Mohammad Haidar, Marko J. Rančić, Yvon Maday, Jean-Philip Piquemal |
|---|---|
| Přispěvatelé: | Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), TotalEnergies, Laboratoire Jacques-Louis Lions (LJLL (UMR_7598)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Sorbonne Université (SU), Biomedical Engineering [Austin], University of Texas at Austin [Austin], European Project: 810367,EMC2(2019) |
| Rok vydání: | 2023 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Quantum Physics UCCSDT FOS: Physical sciences triple excitations Quantum computing QLM [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph] Physics - Chemical Physics Coupled cluster theory Physical and Theoretical Chemistry Quantum Physics (quant-ph) Quantum chemistry |
| Zdroj: | Journal of Physical Chemistry A Journal of Physical Chemistry A, 2023, ⟨10.1021/acs.jpca.3c01753⟩ |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | International audience; The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules increases, UCCSD becomes less interesting as it cannot achieve sufficient accuracy. Including higher-order excitations is therefore mandatory to recover the UCC's missing correlation effects. In this Letter, we extend the Trotterized UCC approach via the addition of (true) Triple T excitations introducing UCCSDT. We also include both spin and orbital symmetries. Indeed, in practice, these later help to reduce unnecessarily circuit excitations and thus accelerate the optimization process enabling to tackle larger molecules. Our initial numerical tests (12-14 qubits) show that UCCSDT improves the overall accuracy by at least two-orders of magnitudes with respect to standard UCCSD. Overall, the UCCSDT ansatz is shown to reach chemical accuracy and to be competitive with the CCSD(T) gold-standard classical method of quantum chemistry. |
| Databáze: | OpenAIRE |
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