ArticleScientific reports2022
Molecular dynamics on quantum annealers.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Quantum computing applications in drug discovery.Briefings in bioinformatics · 2026Review
- Formulation and evaluation of ocean dynamics problems as optimization problems for quantum annealing machines.PloS one · 2025Article
- Implementation of the Projective Quantum Eigensolver on a Quantum Computer.The journal of physical chemistry. A · 2024Article
- A QUBO formulation for top-τ eigencentrality nodes.PloS one · 2022Article
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Authors and funding
8 authors.
Funding
Abstract
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. The results obtained using the D-Wave 2000Q quantum annealer are all consistent and quickly converge to the analytical reference solution. Several alternative strategies for such calculations are explored and it was found that the most accurate results and the best efficiency are obtained by combining the quantum annealer with classical post-processing (greedy algorithm). Importantly, the QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.
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