Dominant Reaction Pathways by Quantum Computing

Philipp Hauke, Giovanni Mattiotti, and Pietro Faccioli
Phys. Rev. Lett. 126, 028104 – Published 14 January 2021
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Abstract

Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the most probable transition paths in configuration space is reduced to a shortest-path problem defined on a suitable weighted graph. Next, this optimization problem is mapped into finding the ground state of a generalized Ising model. A finite-size scaling analysis suggests this task may be solvable efficiently by a quantum annealing machine. Our approach leverages on the quantized nature of qubits to describe transitions between different system’s configurations. Since it does not involve any lattice space discretization, it paves the way towards future biophysical applications of quantum computing based on realistic all-atom models.

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  • Received 27 July 2020
  • Accepted 18 December 2020

DOI:https://doi.org/10.1103/PhysRevLett.126.028104

© 2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsQuantum Information, Science & TechnologyPhysics of Living Systems

Authors & Affiliations

Philipp Hauke1, Giovanni Mattiotti2, and Pietro Faccioli2,3

  • 1INO-CNR BEC Center and Department of Physics, University of Trento, Via Sommarive 14, I-38123 Trento, Italy
  • 2Department of Physics, University of Trento, Via Sommarive 14, I-38123 Trento, Italy
  • 3INFN-TIFPA, Via Sommarive 14, I-38123 Trento, Italy

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Issue

Vol. 126, Iss. 2 — 15 January 2021

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