ACS Spring 2021

Improved accuracy with a smaller footprint on the quantum computer

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We investigate the effect of a transcorrelated Hamiltonian on the accuracy and computational cost of quantum simulations by focusing on a widely used solver for the Schrodinger equation, namely the variational quantum eigensolver method, based on the unitary coupled cluster with singles and doubles (q- UCCSD) Ansatz [1] Results are reported for first row hydrides using a 6-31G basis. [1] Mario Motta, Tanvi P. Gujarati, Julia E. Rice, Ashutosh Kumar, Conner Masteran, Joseph A. Latone, Eunseok Lee, Edward F. Valeev, and Tyler Y. Takeshita, Phys. Chem. Chem. Phys., 2020, 22, 24270-24281