Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W64: Noisy Hardware Applications III
3:00 PM–5:36 PM,
Thursday, March 9, 2023
Room: Room 415
Sponsoring
Unit:
DQI
Chair: Erik J. Gustafson, Fermilab
Abstract: W64.00012 : Simulating quantum chemical dynamics on ion-trap quantum computers*
5:12 PM–5:24 PM
Presenter:
Debadrita Saha
(Indiana University Department of Chemistry, Bloomington)
Authors:
Debadrita Saha
(Indiana University Department of Chemistry, Bloomington)
Melissa C Revelle
(Sandia National Laboratories)
Jeremy M Smith
(Indiana University Department of Chemistry, Bloomington)
Philip Richerme
(Indiana University Department of Physics, Bloomington)
Amr Sabry
(Indiana University Department of Computer Science, Bloomington)
Srinivasan S Iyengar
(Indiana Univ - Bloomington)
We consider a short strong hydrogen-bonded system to illustrate a map between the quantum nuclear Hamiltonian and a generalized Ising Hamiltonian that describes the dynamics of the ion trap. We use the Born-Oppenheimer potential surface and kinetic energy of the quantum nuclei to compute the Ising Hamiltonian parameters such that the spin-lattice dynamics exactly reproduces the dynamics of the shared proton. Additionally, we use Sandia National Lab’s (QSCOUT) ion-trap device to emulate the trajectory of the shared proton. This then allows us to extract the vibrational frequencies for the shared proton motion from the spin-lattice dynamics with spectroscopic accuracies of the order of 3.3cm-1. Thus, our approach offers a new paradigm for studying the quantum chemical dynamics and vibrational spectra of molecules on quantum hardware.
*The work here is supported by the U.S. National Science Foundation under the award OMA-1936353. The QSCOUT open-access testbed is funded by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research Quantum Testbed Program.
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