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Theory and Computation

theory and computation

Flexible computational infrastructure, software tools and theoretical consultation are provided to support modeling and understanding of the structure and properties of nanostructured materials. CFN staff members have research expertise in areas that include nanoscale structure formation and assembly processes, bonding and atomic-scale structure, electron transport, optical and electronic excitations in nanomaterials, and homogeneous and inhomogeneous catalysis.  Each user project will be guided by one of the staff scientists with appropriate expertise.  Engagement with staff scientists will follow the needs of the user project, ranging from support for independent computations by the user team to expert consultation or collaboration with the user team as appropriate.


  • Deep learning and data analytics
  • Theory and modeling of soft materials and assemblies of heterogeneous nanostructures
  • Methods to determine the structure and energy of reactive intermediates and transition states along the reactive pathways in catalysis
  • Theory of electron transfer through molecules and nanoscale junctions
  • Efficient methods and algorithms to compute electronic and optical excitations in nanosystems
  • New methods to compute electronic structure of molecules and supramolecular assemblies

Theory and Computation Facility

Computer Cluster

  • 70 high performance nodes consisting of dual 18-core CPUs, two Nvidia K80 or P100 GPUs and 256 GB memory
  • InfinitiBand EDR connectivity and 200 TB GPFS distributed storage
  • 112 dual hex- and 60 dual quad-core nodes
  • Over 12 million core-hours available for each cycle

Visit the CFN cluster Wiki for details

Software for exploring properties of nanomaterials

  • Deep learning frameworks (Keras, TensorFlow and Pytorch)
  • Solid-state techniques based on density functional theory. (VASP, Quantum Espresso, WIEN2k, CP2K)
  • Excited state techniques based on many-body perturbation theory. (Quantum Espresso, VASP, WIEN2k, local)
  • Tools to simulate X-ray core level spectroscopy (FEFF, XSpectra, OCEAN and VASP)
  • Quantum chemistry techniques including DFT based approaches as well as MP2, CASSCF, and coupled-cluster methods. (Gaussian 09 and 16, Q-Chem 4.2 and 5.0, ORCA, and local NWChem)
  •  Classical molecular dynamics simulations with empirical potentials. (CHARMM, LAMMPS, Gromacs, local hybrid Brownian dynamics with Monte Carlo)