Theory and Computation Facility
Managed by Theory Group (contact: Mark
Hybertsen)
Hardware
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230 node Linux Cluster
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Dual quad-core or six-core Intel processors
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Gen I: 44 nodes,
dual quad-core at 2.33GHz, 16GB RAM
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Gen II: 10 nodes,
dual quad-core at 3.0GHz, 32GB RAM
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Gen III: 64 nodes,
dual quad-core at 2.4GHz,48GB RAM
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Gen IV: 112 nodes,
dual six-core at 2.4GHz, 48GB RAM
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2300 cores
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24 TByte disk
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DDR and QDR Infiniband networks
Scientific software for exploring fundamental properties of
nanomaterials
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Quantum chemistry techniques including DFT
based approaches as well as MP2, CASSCF, and coupled-cluster
methods. (Turbomole, DMol3, Gaussian, NWChem, Q-Chem)
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Kinetic Monte Carlo simulations of competing
reaction pathways. (Local)
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Solid-state techniques based on DFT, including
ab initio molecular dynamics. (VASP, CASTEP, CPMD, Abinit,
Quantum Espresso)
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Excited state techniques based on many-body
perturbation theory. (Abinit, Yambo, local)
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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.
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