Direct Quantum Mechanical Simulations of Shocked Energetic Materials Supporting Future Force Insensitive Munitions Requirements

Quantum mechanical calculations based on density functional theory (DFT) are used to study dynamic behavior of shocked polymeric nitrogen, a novel energetic material. We report results on system sizes in excess of 3,000 atoms. Such calculations on system sizes within the 1,000 atom range remain problematic using standard implementations of DFT. We evaluate the feasibility of using several available DFT codes for this work through comparison of scalability and resource requirements. In this study, we utilize a recently developed highly-scalable localized orbital DFT code, CP2K, designed to treat large systems. Scaling and performance benchmarks of the CP2K on several Department of Defense (DoD) high performance computing (HPC) computers are presented for a variety of system sizes and shapes. Additionally, we report preliminary calculations on the conventional explosive nitromethane. In those calculations in excess of 3,500, atoms are treated.