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Title: Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.
Authors:
ORCiD logo [1] ;  [2] ;  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Georgia, Athens, GA (United States)
Publication Date:
Report Number(s):
LA-UR-18-21819
Journal ID: ISSN 1570-0755
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Quantum Information Processing
Additional Journal Information:
Journal Volume: 17; Journal Issue: 5; Journal ID: ISSN 1570-0755
Publisher:
Springer
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Computer Science; Inorganic and Physical Chemistry; Mathematics
OSTI Identifier:
1435540

Sornborger, Andrew Tyler, Stancil, Phillip, and Geller, Michael R. Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions. United States: N. p., Web. doi:10.1007/s11128-018-1878-x.
Sornborger, Andrew Tyler, Stancil, Phillip, & Geller, Michael R. Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions. United States. doi:10.1007/s11128-018-1878-x.
Sornborger, Andrew Tyler, Stancil, Phillip, and Geller, Michael R. 2018. "Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions". United States. doi:10.1007/s11128-018-1878-x.
@article{osti_1435540,
title = {Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions},
author = {Sornborger, Andrew Tyler and Stancil, Phillip and Geller, Michael R.},
abstractNote = {Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.},
doi = {10.1007/s11128-018-1878-x},
journal = {Quantum Information Processing},
number = 5,
volume = 17,
place = {United States},
year = {2018},
month = {3}
}