Massively parallel quantum chemistry on over one million cloud vCPUs

July 1st, 20231 min read

Unprecedented leap in eliminating Forever Chemicals from drinking water through a record-breaking one million core simulation of PFAS Chemistry.

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In a groundbreaking collaboration with Intel, Accenture, and AWS, we achieved an unprecedented milestone: conducting the first-ever quantum chemistry calculation using over one million virtual CPUs in the cloud.

This result represents the most accurate simulation of the breaking of "Forever Chemicals," a dangerous environmental hazard found in products ranging from water-repellent jackets to food packaging. These non-biodegradable toxic materials, scientifically called PFAS, have infiltrated water sources, affecting over 200 million Americans. Linked to serious health issues, including cancer, PFAS removal is a pressing global challenge, with estimated costs exceeding $400 billion for the US alone.

Our achievement is a substantial leap towards cost-effective and efficient remediation of these harmful substances, marking a vital step towards a cleaner and safer world for all.

Learn more through the following resources:

  1. My invited talk at AWS re:Invent 2022
  2. Massively scaling quantum chemistry to support circular economy (My AWS HPC blog post)
  3. Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs (Scientific manuscript on ArXiv)

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