Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems

TL;DR

This paper introduces a quantum algorithm leveraging MCSCF wave functions to efficiently compute molecular energy spectra, including excited states, enabling more effective exploration of potential energy surfaces on quantum computers.

Contribution

The paper presents a novel quantum algorithm that uses MCSCF wave functions as initial guesses to access excited states and improve success probabilities in molecular energy spectrum calculations.

Findings

Successfully applied to the water molecule's energy spectrum.

Small MCSCF space increases success probability significantly.

Potential for studying large systems with multi-reference CI approach.

Abstract

Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm to obtain the energy spectrum of molecular systems based on the multi-configurational self-consistent field (MCSCF) wave function. By using a MCSCF wave function as the initial guess, the excited states are accessible; Entire potential energy surfaces of molecules can be studied more efficiently than if the simpler Hartree-Fock guess was employed. We show that a small increase of the MCSCF space can dramatically increase the success probability of the quantum algorithm, even in regions of the potential energy surface that are far from the equilibrium geometry. For the treatment of larger systems, a multi-reference configuration interaction approach is suggested. We demonstrate that such an algorithm can be used to obtain the energy spectrum of the water molecule.