Electronic Structure Calculations and the Ising Hamiltonian.

Abstract

Obtaining exact solutions to the Schrödinger equation for atoms, molecules, and extended systems continues to be a "Holy Grail" problem which the fields of theoretical chemistry and physics have been striving to solve since inception. Recent breakthroughs have been made in the development of hardware-efficient quantum optimizers and coherent Ising machines capable of simulating hundreds of interacting spins with an Ising-type Hamiltonian. One of the most vital questions pertaining to these new devices is, "Can these machines be used to perform electronic structure calculations?" Within this work, we review the general procedure used by these devices and prove that there is an exact mapping between the electronic structure Hamiltonian and the Ising Hamiltonian. Additionally, we provide simulation results of the transformed Ising Hamiltonian for H2 , He2 , HeH+, and LiH molecules, which match the exact numerical calculations. This demonstrates that one can map the molecular Hamiltonian to an Ising-type Hamiltonian which could easily be implemented on currently available quantum hardware. This is an early step in developing generalized methods on such devices for chemical physics.