This article provides a guide for deploying an HPC cluster on AWS using ParallelCluster to run quantum chemistry calculations with QuantumESPRESSO, a popular Density Functional Theory (DFT) application.

• AWS ParallelCluster enables quick deployment of HPC environments for computational chemistry
• Cluster uses c6i.32xlarge and i3en.24xlarge instances with EFA support for high-performance networking
• FSx for Lustre provides shared, high-performance storage across all cluster nodes
• Post-install scripts automate Intel oneAPI libraries installation on head nodes
• QuantumESPRESSO installation includes hybrid DFT calculations for improved accuracy
• Slurm scheduler manages job submission and resource allocation across compute nodes
• Reproducible environment enables reliable quantum chemistry simulations without shared cluster delays
• Integration with Amazon Braket allows hybrid HPC and quantum computing workflows

This setup provides researchers a scalable, cost-effective way to run quantum chemistry calculations and benchmark quantum algorithms against classical baselines.