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Variational Quantum Chemistry Programs in JaqalPaq |
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| Authors: | Oliver G. Maupin Andrew D. Baczewski Peter J. Love Andrew J. Landahl |
| Affiliation: | 1.Department of Physics and Astronomy, Tufts University, Medford, MA 02155, USA; (O.G.M.); (P.J.L.);2.Sandia National Laboratories, Center for Computing Research, Albuquerque, NM 87185, USA;3.Center for Quantum Information and Control, University of New Mexico, Albuquerque, NM 87131, USA;4.Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, USA;5.Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA |
| Abstract: | We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the , , and molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis. |
| Keywords: | quantum computing quantum simulation NISQ algorithms quantum chemistry ion trap quantum computing quantum software |