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 Nanomaterials
Theory Institute
About
the Nanomaterials Theory Institute
The Nanomaterials Theory Institute (NTI) is the theory, modeling and simulation
(TMS) arm of the Center for Nanophase Materials
Sciences (CNMS) at Oak Ridge National Laboratory.
Its goal is to span the full range of modeling tools, from electronic structure
methods and atomistic simulation through to mesoscale methods and macroscale
finite element techniques to perform virtual design and synthesis of new nanostructured
materials and nanoscale systems.
Vision
- To
be a leading nanomaterials modeling center, addressing outstanding
problems in theoretical and computational nanoscience
- To
capitalize on the human resources in national labs, universities
and industry to achieve this goal
- To
perform frontier research in nanoscience that is strongly integrated
with the CNMS experimental programs
- To
advance the theory and computational methodologies needed for
understanding nanoscale materials and phenomena, and to develop
new design and virtual synthesis tools for exploiting them in
nanotechnology
- To
become the premier center for the dissemination of theory, modeling
and simulation tools for the nanosciences
Initial
focus (FY 03-05)
During
the start-up phase of the CNMS, we are focusing our efforts in two areas:
- Developing
software and human resources infrastructure in targeted areas of
multiscale modeling and nanoscale electronic transport
- Initiating
the International Nanoscience Workshop Program by conducting tutorial-style
summer workshops in areas relevant to CNMS research focus areas
The
workshop program is modeled after that of CECAM at
Lyon, France.
Important collaborators for the NTI in these endeavors are the Center
for Computational Sciences (CCS) (hardware, software), the CCS Computational
Materials Research (code development and management in areas of common interest)
and the Joint Institute for Computational
Science (partner in educational programs). The CCS operates state-of-the-art
high performance computing facilities, currently rated at 5 teraflops, and scheduled
to increase to 200 teraflops over the next 3-4 years.
Leadership
The NTI is directed by Peter T. Cummings, who can be contacted by email at cummingspt@ornl.gov.
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