Theory and Computation Facility

Managed by Theory Group (contact: Mark Hybertsen)
 

Hardware

• 230 node Linux Cluster
• Dual quad-core or six-core Intel processors

• Gen I: 44 nodes, dual quad-core at 2.33GHz, 16GB RAM
• Gen II: 10 nodes, dual quad-core at 3.0GHz, 32GB RAM
• Gen III: 64 nodes, dual quad-core at 2.4GHz,48GB RAM
• Gen IV: 112 nodes, dual six-core at 2.4GHz, 48GB RAM
• 2300 cores
• 24 TByte disk
• DDR and QDR Infiniband networks

Scientific software for exploring fundamental 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)
• Kinetic Monte Carlo simulations of competing reaction pathways. (Local)
• 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)

Visit the CFN cluster Wiki for details

Last Modified: June 19, 2012
Please forward all questions about this site to: Pam Ciufo.

One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE's Office of Science by Brookhaven Science Associates, a limited-liability company founded by the Research Foundation for the State University of New York on behalf of Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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