Hybrid classical-quantum computer architecture for molecular modeling

摘要

A method of simulating a molecular system using a hybrid computer is provided. The hybrid computer comprises a classical computer and a quantum computer. The method uses atomic coordinates {right arrow over (R_n and atomic charges Z_n of a molecular system to compute a ground state energy of the molecular system using the quantum computer. The ground state energy is returned to the classical computer and the atomic coordinates are geometrically optimized on the classical computer based on information about the returned ground state energy of the atomic coordinates in order to produce a new set of atomic coordinates {right arrow over (R'_n for the molecular system. These steps are optionally repeated in accordance with a refinement algorithm until a predetermined termination condition is achieved