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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.


  • 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

  • Linux clusters with a total of more than 210 nodes, each consisting of dual-quad or dual-hex core Intel processors, for an aggregate of more than 2100 compute cores
  • High-speed, Infiniband networking to support efficient parallel computing
  • 30 TByte of Lustre-supported parallel disk storage
  • 4 million core-hours allocated to user projects during each cycle

Visit the CFN cluster Wiki for details

Software for exploring properties of nanomaterials

  • Quantum chemistry techniques including DFT based approaches as well as MP2, CASSCF, and coupled-cluster methods.  (Turbomole, DMol3, Gaussian, NWChem, Q-Chem)
  • Solid-state techniques based on DFT, including ab initio molecular dynamics.  (VASP, CASTEP, CPMD, Abinit, Quantum Espresso)
  • Excited state techniques based on many-body perturbation theory. (Abinit, Yambo, local)
  • Classical molecular dynamics simulations with empirical potentials.  (Gromacs, LAMMPS)