Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs

TL;DR

This paper introduces a massively parallel cloud-based quantum chemistry platform that utilizes over one million virtual CPUs to perform highly accurate electronic structure calculations of PFAS molecules, enabling insights into bond-breaking processes.

Contribution

It presents the first quantum chemistry calculation using over one million cloud CPUs, achieving near-exact accuracy for PFAS bond-breaking with a scalable polynomial-scaling method.

Findings

First quantum chemistry calculation with >1 million CPUs on cloud

Achieved near-exact accuracy for PFAS bond-breaking

Demonstrated scalable quantum chemistry on cloud infrastructure

Abstract

Accurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However, the availability of such accurate solutions are limited to small molecular systems due to both the extremely high computational complexity and the challenge of operating and executing these workloads on high-performance compute clusters. This work presents a massively scalable cloud-based quantum chemistry platform by implementing a highly parallelizable quantum chemistry method that provides a polynomial-scaling approximation to full configuration interaction (FCI). Our platform orchestrates more than one million virtual CPUs on the cloud to analyze the bond-breaking behaviour of carbon-fluoride bonds of per- and polyfluoroalkyl substances (PFAS) with near-exact accuracy within the chosen basis set. This is the first quantum chemistry calculation utilizing more than one million virtual CPUs on the cloud and is the most accurate electronic structure computation of PFAS bond breaking to date.