Argonne National Laboratory

Center for Nanoscale Materials

Theory

The Center for Nanoscale Materials houses a comprehensive suite of theory and modeling tools, a high-performance computing cluster, and various software and modeling/simulation tools.

The theory, modeling, and simulation methods include numerous density functional theory packages, molecular dynamics, Monte Carlo, genetic algorithm, finite difference time domain, and artificial intelligence/machine learning. The CNM High-Performance Computing Cluster (Carbon) provides GPUs and edge computing capabilities. Software and modeling/simulation tools include BLAST (Bridging Length/Timescales via Atomistic Simulation Toolkit), FANTASTX (Fully Automated Nanoscale to Atomistic Structure from Theory and eXperiment), computational electrodynamics (e.g., Lumerical, MEEP), and other specialized analysis software and modeling expertise.

Tools and Capabilities

The tools listed below will be hyperlinked for more information as available.

Theory, Modeling and Simulation
  • Density Functional Theory
  • Tight Binding
  • Many-Body Perturbation Theory
  • Time-Dependent Density Functional Theory
  • Molecular Dynamics
  • Monte Carlo
  • Genetic Algorithm
  • Finite Difference Time Domain
  • Artificial Intelligence/Machine Learning
  • Quantum Information Science
Hardware and Computing Resources
  • CNM High-Performance Computing Cluster (Carbon)
  • Carbon Graphics Processing Units
  • Edge Computing Capabilities
  • Other Computing Resources (National Energy Research Scientific Computing Center, Laboratory Computing Resource Center, and Argonne Leadership Computing Facility)
Software and Modeling/Simulation Tools
  • BLAST (Bridging Length/Timescales via Atomistic Simulation Toolkit)
  • CASTING
  • Density Functional Theory Codes, Including Density-Functional-Based Tight Binding
  • FANTASTX (Fully Automated Nanoscale to Atomistic Structure from Theory and eXperiment)
  • Ingrained (STM/STEM image simulations and matching)
  • Computational Electrodynamics (Lumerical, MEEP, and generalized multiparticle Mie theory)
  • Quantum Open Systems Simulations (QuaC, QuTiP)
  • Boltzmann Transport Equation
  • Other Specialized Analysis Software or Modeling Expertise