Quantum Algorithm for Molecular Properties and Geometry Optimization

TL;DR

This paper introduces a quantum algorithm that significantly accelerates the computation of molecular properties and geometry optimization, potentially revolutionizing quantum chemistry simulations with exponential speedups.

Contribution

It presents a novel quantum algorithm for evaluating molecular properties and discusses quantum-enhanced optimization methods, including Newton's and Householder methods, with a quantum basin hopper for global minima.

Findings

Quantum algorithms can compute molecular properties with constant multiple of energy calculation time.

Quantum techniques improve the efficiency of molecular geometry optimization.

Quantum basin hopper offers quadratic speedup for finding global minima.

Abstract

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. For that purpose, we discuss the benefits of quantum techniques for Newton's method and Householder methods. Finally, global minima for the proposed optimizations can be found using the quantum basin hopper algorithm, which offers an additional quadratic reduction in cost over classical multi-start techniques.