Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers
Published in Physical Review Research, 2021
We demonstrate how variational quantum algorithms can be used to compute atomic forces for ab initio molecular dynamics simulations, despite hardware and statistical noise. We introduce error-mitigation strategies for both energy and force evaluations and propose quantum-enhanced microcanonical and Langevin dynamics algorithms for constant-energy and constant-temperature simulations. Our results show accurate molecular trajectories for small systems, including experimental validation on IBM’s ibmq-athens.
Recommended citation: Igor O. Sokolov, et al. (2021). "Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers." Phys. Rev. Research
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