Theory and Modeling Facilities

In this facility, theory and multiscale computer simulations provide the interpretive and predictive framework for understanding fundamental studies and to aid in the design of new nanoscale functional systems. A state-of-the art Beowulf-class supercomputer accommodating highly parallel computer-intensive applications has a compute capacity of approximately 25 TFlops.

Capabilities

• High-Performance Computing Cluster Carbon (1200 cores, 25 TeraFLOPS).
• Development tools (GNU and Intel compilers and math libraries)
• Serial and parallel versions of the density functional theory codes: Dacapo, GPAW, VASP, Q-Chem
• Serial and parallel two- and three-dimensional finite-difference time-domain codes (home-grown and MIT’s MEEP)
• Wave packet and Lanczos (bound state) quantum codes for molecular motion in nanoconfined environments
• Molecular dynamics and quantum codes for molecular motion in nanoconfined environments

Support

• Facilitation of access to Argonne computer facilities
• Support for experimental projects
• Support for theoretical projects