NANOMATERIALS THEORY INSTITUTE (NTI):
THEORY, MODELING & SIMULATION CAPABILITIES

  • NTI Computational Cluster
    The NTI maintains a ~12 teraflop Beowulf cluster in support of the capacity-level computing needs of CNMS/NTI users. More information...
    OIC Frequently Asked Questions
  • Access to High-End Capacity Computing Facilities
    The NTI has sizable allocation on the National Energy Research Supercomputing Center, NERSC, at Lawrence Berkeley National Laboratory. For users with computationally demanding applications that require these levels of resources (order 1000 processors), the NTI provides users with support to make effective use of the resource and the cycles needed for completion of the project. NTI staff can make available electronic structure codes (such as VASP) that have been optimized to run at scale for users who have a valid license for these codes.
  • Access to Leadership Capability Computing Facilities
    NTI staff are competing for large allocations on the leadership-class Supercomputers of the National Center for Computational Sciences. These allocations are intended for high-profile computational nanoscience and materials research that relies on capability computing runs of order 10,000 processors. NTI researchers maintain codes that run effectively at the leadership scale and are available for these high-profile projects.
  • Theory/computation/simulation support for experimental projects
    Experimental users of the CNMS are encouraged to contact the NTI staff to discuss possible theoretical support for their projects. These discussions may occur during development of the experimental user proposal in order to include the theoretical component in the proposal or may be initiated after an experimental project is under way.
  • Theory/computation/simulation support for theoretical projects
    NTI users performing theoretical/computational research are encouraged to request related theoretical/computational support for their projects.
  • Computational Nanoscience End-station (CNE)
    Provides users with the leading edge scientific instrumentation (i.e., modeling software) and expertise to perform scientific research at scale on leadership computing facilities such as the Oak Ridge Leadership Computing Facility (OLCF). More information...

List of recent publications here.

 

Capabilities provided by other CNMS groups