(QCxQC) Dmitry Fedorov: Ab Initio Molecular Dynamics on Quantum Computers
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Full talk title: Ab Initio Molecular Dynamics on Quantum Computers
Authors: Dmitry Fedorov, Matthew Otten, Stephen Gray and Yuri Alexeev
Abstract: Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecular systems at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this work, a quantum computer-based AIMD method is presented. The electronic energies are calculated on a quantum computer using the variational quantum eigensolver (VQE) method. The energy gradients are computed numerically using the Hellmann-Feynman theorem, finite differences, and a correlated sampling technique. Our method only requires the calculation of electron integrals for each degree of freedom without any additional computations on a quantum computer. To achieve comparable accuracy, our gradient calculation method requires three to five orders of magnitude fewer measurements than the brute force methods without correlated sampling. As a proof of concept, AIMD dynamics simulations are demonstrated for the H2 molecule on IBM quantum devices. To the best of our knowledge, it is the first successful attempt to run AIMD on quantum devices for a chemical system. With the increasing quality of quantum hardware and noise mitigation techniques, our method can be utilized for studying larger molecular systems.