Ab Initio Molecular Dynamics on Quantum Computers

Understand

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials 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.
• We compute the energy gradients numerically using the Hellmann-Feynman theorem, finite differences, and a correlated sampling technique.