Electronic Structure Calculatins and the Ising Machine

TL;DR

This paper explores the potential of quantum annealing and Ising machines to perform electronic structure calculations by establishing an exact mapping between the hydrogen molecule's electronic Hamiltonian and an Ising Hamiltonian.

Contribution

It demonstrates a precise method to map electronic structure problems onto Ising models, enabling the use of quantum annealing devices for molecular simulations.

Findings

Exact mapping between hydrogen molecule's Hamiltonian and Ising model

Potential application of Ising machines in electronic structure calculations

Discussion of the procedure used by quantum annealing devices

Abstract

The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the development of quantum annealing and coherent Ising machines capable of simulating hundreds of connected spins interacting with an Ising type Hamiltonian. One of the most vital questions pertaining to these new devices is: 'can these machine be used to perform electronic structure calculations?' Here we discuss the general procedure used by these devices and show that there is an exact mapping between the electronic structure Hamiltonian of the Hydrogen molecule and the Ising Hamiltonian