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Center for Nanoscale Materials

Theory and Modeling Capabilities

Theory and multiscale computer simulations provide the interpretive and predictive framework to understand nanoscale phenomena and to aid in the design of functional nanoscale systems.



  • Carbon, High-Performance Computing Cluster (2600 cores, 30 GPUs, ~30 teraflops)
  • Development tools (GNU and Intel compilers and math libraries)
  • Electronic structure theory codes (VASP, Q-Chem, ABINITGPAW, Dacapo, …)
  • Molecular dynamics codes (LAMMPSNAMD, …)
  • Finite-difference time-domain codes (Lumerical, MEEP)
  • Quantum dynamics and cavity quantum electrodynamics (QuaC) codes for quantum information process and quantum sensing simulations
  • BLAST, a machine-learning-based toolkit for developing force fields from data sets, including optimization and validation protocols
  • FANTASTX, machine learning/artificial intelligence framework to determine atomistic-level structures from multi-modal experimental and theoretical data


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