Molecular Dynamics on Quantum Annealers

by Igor Gayday (Marquette University)

Monday Feb 28, 2022, 1:00 PM → 2:00 PM America/Chicago

Igor Gayday,1 Dmitri Babikov,1 Alexander Teplukhin,2 Brian K. Kendrick,3 Susan M. Mniszewski,4 Yu Zhang,3 Sergei Tretiak,3 and Pavel A. Dub5

1 Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881, USA

2 Institute for Advanced Computational Science and Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA

3 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

4 Computer, Computational and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

5 Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

 

One of the most fundamental problems that has no efficient solutions on classical computers is simulation of quantum systems. It has been long hypothesized that quantum computing devices are naturally more suitable for this task, but many aspects of practical implementations of such simulations remain unknown. One particularly important kind of these simulations is the simulation of molecular dynamics, i.e. prediction of time evolution for a system of interacting particles. In this work we show how a quantum annealer can be used to carry out such simulations by solving differential equations of motion, on the example of the hydrogen molecule. Although the considered system is simple, our method is well scalable and can be readily applied to more complicated systems as annealers with larger number of qubits become available. Importantly, the method is general and can be used to solve arbitrary systems of ordinary non-linear differential equations, which can be helpful not only in the field of computational chemistry, but in many other fields as well.

Gayday 02-28-22.pdf