Calculation of molecular vibrational spectra on a quantum annealer

Abstract

Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing hardware have been limited to quantum simulators. In this paper, a new methodology is presented to calculate the vibrational spectrum of a molecule on a quantum annealer. The key idea of the method is a mapping of the ground state variational problem onto an Ising or quadratic unconstrained binary optimization (QUBO) problem by expressing the expansion coefficients using spins or qubits. The algorithm is general and represents a new revolutionary approach for solving the real symmetric eigenvalue problem on a quantum annealer. The method is applied to two chemically important molecules: O$_2$ (oxygen) and O$_3$ (ozone). The lowest two vibrational states of these molecules are computed using both a hardware quantum annealer and a software based classical annealer.