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Accurate solutions to the electronic Schr\"odinger equation can providevaluable insight for electron interactions within molecular systems,accelerating the molecular design and discovery processes in many differentapplications. However, the availability of such accurate solutions are limitedto small molecular systems due to both the extremely high computationalcomplexity and the challenge of operating and executing these workloads onhigh-performance compute clusters. This work presents a massively scalablecloud-based quantum chemistry platform by implementing a highly parallelizablequantum chemistry method that provides a polynomial-scaling approximation tofull configuration interaction (FCI). Our platform orchestrates more than onemillion virtual CPUs on the cloud to analyze the bond-breaking behaviour ofcarbon-fluoride bonds of per- and polyfluoroalkyl substances (PFAS) withnear-exact accuracy within the chosen basis set. This is the first quantumchemistry calculation utilizing more than one million virtual CPUs on the cloudand is the most accurate electronic structure computation of PFAS bond breakingto date.

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