Argonne National Laboratory

Theory and Modeling Capabilities

Theory and multiscale computer simulations provide the interpretive and predictive framework to understand fundamental processes and to aid in the design of functional nanoscale systems. Our primary facility is a high-performance computing cluster accommodating parallel computer-intensive applications.


  • Carbon High-Performance Computing Cluster (3000 cores, 30 GPUs, ~30 TeraFLOPS)
  • Development tools (GNU and Intel compilers and math libraries)
  • Density functional theory codes (VASP, Q-Chem, ABINIT, GPAW, Dacapo, ...)
  • Two- and three-dimensional finite-difference time-domain codes (home-grown, MITs 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 (LAMMPS, NAMD, ...)


Technical information on the hardware, a list of applications and instructions on how to use the machine are at:


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