Dominant Reaction Pathways by Quantum Computing

Year: 2021

Authors: Hauke P., Mattiotti G., Faccioli P.

Autors Affiliation: Univ Trento, INO CNR BEC Ctr, Via Sommar 14, I-38123 Trento, Italy; Univ Trento, Dept Phys, Via Sommar 14, I-38123 Trento, Italy; INFN TIFPA, Via Sommar 14, I-38123 Trento, Italy.

Abstract: Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is avery challenging task for classical computers. Here, we develop a quantum annealing scheme to solvethis 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 optimizationproblem is mapped into finding the ground state of a generalized Ising model. A finite-size scalinganalysis 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.

Journal/Review: PHYSICAL REVIEW LETTERS

Volume: 126 (2)      Pages from: 028104-1  to: 028104-6

More Information: We thank R. Covino and A. Laio for important discussions, D. E. S. Research for providing their MD simulations, and D-WAVE for granting free access to their quantum annealing machine. P. H. acknowledges support by Provincia Autonoma di Trento and the ERC Starting Grant StrEnQTh (Project-ID 804305). This work was conceived within Q@TN-Quantum Science and Technology in Trento.
KeyWords: quantum computation; biomolecular dynamics
DOI: 10.1103/PhysRevLett.126.028104

Citations: 11
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