Quantum Algorithm for Molecular Properties and Geometry Optimization

Understand

It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations.

• We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum computers.
• We provide a quantum algorithm for the numerical evaluation of molecular properties, whose time cost is a constant multiple of the time needed to compute the molecular energy, regardless of the size of the system.
• Molecular properties computed with the proposed approach could also be used for the optimization of molecular geometries or other properties.