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Massively Parallel Quantum Chemistry - PFAS On Over 1 Million Cloud VCPUs (2023) by jonathan.omerlin is a document available to read on EtoBox.

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This document presents a cloud-based quantum chemistry platform capable of utilizing over one million virtual CPUs to analyze the bond-breaking behavior of per- and polyfluoroalkyl substances (PFAS) with high accuracy. The platform employs a massively parallel implementation of the incremental full configuration interaction (iFCI) method, enabling accurate electronic structure calculations that were previously limited to smaller molecular systems. This work represents a significant advancement in quantum ch

Author

jonathan.omerlin

Language

EN