Paul van Gerven
28 August 2020

Google researchers and collaborators have successfully simulated a chemical reaction using a quantum computer. While a basic reaction that can easily be simulated on a classical computer, the experiment nonetheless “demonstrates many of the key building blocks for quantum chemistry simulation and paves the way toward achieving quantum advantage for problems of chemical interest,” writes Stanford University’s Xiao Yuan in a commentary accompanying the publication in Science.

Google Sycamore
Credit: Google/Rocco Ceselin

As the world of atoms and molecules is governed by quantum mechanics, quantum computers should do a good job simulating their behavior. For the chemical simulation, Google used the same Sycamore device that last year beat the world’s best supercomputers at a specific task.

The researchers performed a simulation of a diazene molecule, which consists of two nitrogen and two hydrogen atoms. Diazene has two distinct forms, differing in the configuration of the hydrogen atoms around the nitrogen ‘core’. The goal of the experiment was to predict how one form can turn into the other – a process known as isomerization. The mechanism predicted by quantum calculations agreed with simulations performed on classical computers.