Quantum algorithm for obtaining the energy spectrum of molecular systems

Hefeng Wang, Chemistry, Purdue University
Sabre Kais, Birck Nanotechnology Center and Department of Chemistry, Purdue University
Alan Aspuru-Guzik, Harvard Univ, Dept Chem & Chem Biol
Mark R. Hoffmann, Univ N Dakota, Dept Chem

Date of this Version

July 2008

Citation

DOI: 10.1039/b804804e

This document has been peer-reviewed.

 

Abstract

Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schrodinger 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 multiconfigurational 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.

 

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