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

Abstract

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:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1435540
Report Number(s):
LA-UR-18-21819
Journal ID: ISSN 1570-0755
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Quantum Information Processing
Additional Journal Information:
Journal Volume: 17; Journal Issue: 5; Journal ID: ISSN 1570-0755
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Computer Science; Inorganic and Physical Chemistry; Mathematics

Citation Formats

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., 2018. 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. https://doi.org/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. https://doi.org/10.1007/s11128-018-1878-x. https://www.osti.gov/servlets/purl/1435540.
@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},
url = {https://www.osti.gov/biblio/1435540}, journal = {Quantum Information Processing},
issn = {1570-0755},
number = 5,
volume = 17,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

FIG. 1 FIG. 1: Na + He Collision, 3 Channels. $$v$$0 = 2 a.u., b = 0.5 a.u. A) Rescaled Hamiltonian. We assume that gmax/2π = 30 MHz (typical for a superconducting quantum computer). At each instant the magnitude of at least one matrix element achieves its maximum value of 30 MHz,more » making the simulation as fast as possible. Here, and in all subsequent figures, differently colored lines denote the time-dependence of different elements of the rescaled Hamiltonian. B) The time evolution of the probability amplitude for a simulation with N = 21. The initial condition is that the first channel’s amplitude is 1 and the rest are set to 0, thus one branch in this panel starts at 1, but the other two branches start at 0. Blue lines indicate the exact evolution, with a (1, 0, 0) simulation given by gray circles, (4, 0, 0) - triangles, (4, 1, 0) - squares, and (4, 2, 0) - diamonds. Note that for this number of timesteps, all Magnus method simulations give fairly accurate results. C) Simulation error plotted as a function of the number of gates, with (1, 0, 0) simulation given by blue circles, (4, 0, 0) - red triangles, (4, 1, 0) - black squares, and (4, 2, 0) - magenta diamonds.« less

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Works referencing / citing this record:

Protobiotic Systems Chemistry Analyzed by Molecular Dynamics
journal, May 2019


Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.