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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]
+ Show Author Affiliations
  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.
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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
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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.
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@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}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1007/s11128-018-1878-x
Copyright Statement
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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 referenced in this record:

Sensitive chemical compass assisted by quantum criticality
journal, February 2012

Limitations of Quantum Simulation Examined by Simulating a Pairing Hamiltonian Using Nuclear Magnetic Resonance
journal, August 2006

Efficient method for quantum calculations of molecule-molecule scattering properties in a magnetic field
journal, July 2012

Quantum simulation of a three-body-interaction Hamiltonian on an NMR quantum computer
journal, December 1999

Quantum Simulation of Tunneling in Small Systems
journal, August 2012

Quantum Simulation of the Klein Paradox with Trapped Ions
journal, February 2011

On the exponential solution of differential equations for a linear operator
journal, November 1954

Higher-order methods for simulations on quantum computers
journal, September 1999

Ab initio study of charge transfer in low-energy collisions with helium
journal, January 1999

Quantum Simulation of a System with Competing Two- and Three-Body Interactions
journal, September 2009

Efficient Quantum Algorithms for Simulating Sparse Hamiltonians
journal, December 2006

Simulating a quantum magnet with trapped ions
journal, July 2008

Higher order decompositions of ordered operator exponentials
journal, January 2010

Inelastic processes in collisions of Na ( 3 s , 3 p ) with He at thermal energies
journal, November 2008

Quantum simulation of the Dirac equation
journal, January 2010

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register
journal, April 2015

Polynomial-time quantum algorithm for the simulation of chemical dynamics
journal, November 2008

NMR simulation of an eight-state quantum system
journal, August 2001

Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure
journal, February 2017

Simulating Hamiltonian Dynamics with a Truncated Taylor Series
journal, March 2015

Liquid-state NMR simulations of quantum many-body problems
journal, March 2005

Lattice, time-dependent Schrödinger equation approach for charge transfer in collisions of Be 4+ with atomic hydrogen
journal, June 2006

Quantum simulation of the wavefunction to probe frustrated Heisenberg spin systems
journal, February 2011

Almost Any Quantum Logic Gate is Universal
journal, July 1995

Simulating quantum systems on a quantum computer
journal, January 1998

Simulating Chemistry Using Quantum Computers
journal, May 2011

Quantum simulation and phase diagram of the transverse-field Ising model with three atomic spins
journal, August 2010

Quantum dynamics of CO–H2 in full dimensionality
journal, March 2015

NMR Implementation of a Molecular Hydrogen Quantum Simulation with Adiabatic State Preparation
journal, January 2010

Observation of a One-Dimensional Tonks-Girardeau Gas
journal, August 2004

Towards quantum chemistry on a quantum computer
journal, January 2010

Quantum simulation of the single-particle Schrödinger equation
journal, July 2008

Quantum Simulations on a Quantum Computer
journal, June 1999

Experimental quantum simulation of Avian Compass in a nuclear magnetic resonance system
journal, October 2016

Experimental simulation of quantum tunneling in small systems
journal, August 2013

Universal quantum simulation with prethreshold superconducting qubits: Single-excitation subspace method
journal, June 2015

Quantum biology
journal, December 2012

Universal Digital Quantum Simulation with Trapped Ions
journal, September 2011

Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
journal, September 2017

Bounding the costs of quantum simulation of many-body physics in real space
journal, June 2017

Digitized adiabatic quantum computing with a superconducting circuit
journal, June 2016

Polynomial-time quantum algorithm for the simulation of chemical dynamics
text, January 2008

Quantum simulation of the Dirac equation
text, January 2009

Quantum simulation of the Klein paradox with trapped ions
text, January 2010

Simulating Hamiltonian dynamics with a truncated Taylor series
text, January 2014

Quantum dynamics of CO-H$_2$ in full dimensionality
text, January 2015

Efficient quantum algorithms for simulating sparse Hamiltonians
text, January 2005

Quantum Simulations on a Quantum Computer
text, January 1999

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    Protobiotic Systems Chemistry Analyzed by Molecular Dynamics
    journal, May 2019

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      Figures / Tables found in this record:

      FIG. 1(p. 6)figure
      FIG. 2(p. 6)figure
      TABLE I(p. 7)table
      FIG. 3(p. 8)figure
      FIG. 4(p. 8)figure
      TABLE II(p. 9)table
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