Theory and Computation Facility

Contact: Mark Hybertsen

Hardware

• 60 node Linux Cluster
• Dual/quad core Intel processors
  • Gen I: 2.33 GHz / 16 GByte
  • Gen II: 3.0 GHz / 32 GByte
• 480 processors, 4.7 teraflop/s peak
• 24 TByte disk
• 20 Gb/sec Infiniband network

Scientific software for exploring fundamental properties of nanomaterials

• Quantum chemistry tools
• DFT packages for bonding & structure
• Electronic excitations & optical properties
• Molecular dynamics

Examples of packages available for research use

• Gamess, Turbomole, DMol3, Molpro, NWChem
• VASP, CASTEP, CPMD, Abinit, Quantum Espresso
• Gromacs

Last Modified: May 6, 2008
Please forward all questions about this site to: Stephen Giordano.

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 Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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