Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi

Chemical Compounds

• Application 23%
• Coupled Cluster Theory 100%
• Density Functional Theory 46%
• Electron Correlation 88%
• Electronic State 54%
• Environment 42%
• Perturbation Theory 86%

Physics & Astronomy

• accelerators 60%
• central processing units 29%
• density functional theory 11%
• electronic structure 11%
• electrons 6%
• matrices 40%
• multiplication 15%
• performance 13%
• perturbation theory 12%

Engineering & Materials Science

• Computer systems 13%
• Data transfer 15%
• Density functional theory 22%
• Electron correlations 28%
• Electronic structure 22%
• Particle accelerators 75%