Quantum Chemistry and Materials Science Software

The Oak Ridge Leadership Computing Facility (OLCF) provides access to production-quality software for quantum chemistry and materials science. These packages are tuned for Frontier’s AMD GPU architecture and supported for large-scale, capability-class workloads.

For questions about access, licensing, or performance guidance, contact User Assistance through the support portal.

• CP2K
  • Overview
  • Package Details
  • Usage
  • Beginner’s Guide
  • Helpful Links
• Quantum ESPRESSO
  • Overview
  • Package Details
  • Usage
  • Beginner’s Guide
  • Helpful Links
• VASP
  • Overview
  • Package Details
  • Usage
  • Beginner’s Guide
  • Helpful Links