General Lab Information

Equipment Catalog

Software and Computational Services

Facility: Theory and ComputationCategory: Theory Computation & Software Full Catalog

Our computing nodes are part of SDCC’s Institutional Cluster (IC).It has infinitiBand EDR connectivity and GPFS distributed storage, 200TB owned by CFN. Our resource consists of the following:


  • IC gen2 CPU (35 nodes. Each has 512GB RAM with two 24-core Intel Xeon Gold 6336Y CPUs)
  • IC gen2 GPU (8 nodes. The same CPUs plus 1TB RAM with 4 Nvidia A100-80GB GPUs)
  • Remix (54 nodes. Each has 256GB RAM with two 18-core Intel Xeon E5-2695 CPUs and two Nvidia P100 GPUs)
  • Workstation with specialty software for visualization and simulations

We have diverse software tools that include deep learning frameworks, density functional theory packages for solids, surface and quantum chemistry, molecular-dynamics packages, and specialized tools for electronic excitations and optical properties.

Software for exploring properties of nanomaterials

  • Deep learning frameworks (Keras, TensorFlow and Pytorch)
  • Solid-state techniques based on density functional theory. (VASP, Quantum Espresso, DMol3)
  • Excited state techniques based on many-body perturbation theory. (Quantum Espresso, VASP)
  • Tools to simulate X-ray core level spectroscopy (Lightshow, FEFF, XSpectra, OCEAN and VASP)
  • Quantum chemistry methods (Gaussian 09 and 16, Q-Chem 6.1, DMol3 and ORCA)
  • Classical molecular dynamics simulations with empirical potentials. (LAMMPS)
  • Data analysis and visualization (Origin, Materials Studio, CrystalMaker)
  • Multiphysics (Ansys Lumerical FDTD, COMSOL Multiphysics, Matlab)

Manufacturer: Supermicro and Nvidia