[Federal Register: February 6, 2003 (Volume 68, Number 25)]
[Notices]
[Page 6128-6131]
From the Federal Register Online via GPO Access [wais.access.gpo.gov]
[DOCID:fr06fe03-41]
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DEPARTMENT OF ENERGY
Office of Science Financial Assistance Program Notice 03-17:
Theory, Modeling and Simulation in Nanoscience
AGENCY: Department of Energy.
ACTION: Notice inviting research grant applications.
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SUMMARY: The Office of Advanced Scientific Computing Research (ASCR)
and the Office of Basic Energy Sciences (BES) of the Office of Science
(SC), U.S. Department of Energy (DOE), hereby announce their interest
in receiving applications for projects in the area of theory and
modeling in nanoscience. Partnerships among universities, National
Laboratories, and industry are encouraged. The full text of Program
Notice 03-17 is available via the Internet using the following Web site
address: http://www.science.doe.gov/ production/grants/grants.html.
DATES: Preapplications referencing Program Notice 03-17 should be
received by February 18, 2003.
Formal applications in response to this notice should be received
by 4:30 p.m., E.S.T., April 9, 2003, to be accepted for merit review
and funding in Fiscal Year 2003.
ADDRESSES: Preapplications referencing Program Notice 03-17 should be
sent via e-mail using the following address:
nanoscience.preposal@science.doe.gov.
Formal applications referencing Program Notice 03-17 must be sent
electronically by an authorized institutional business official through
DOE's Industry Interactive Procurement System (IIPS) at: http://e-center.doe.gov
(see also http://www.sc.doe.gov/production/ grants/
grants.html) IIPS provides for the posting of solicitations and receipt
of applications in a paperless environment via the Internet. In order
to submit applications through IIPS your business official will need to
register at the IIPS Website. The Office of Science will include
attachments as part of this notice that provide the appropriate forms
in PDF fillable format that are to be submitted through IIPS. Color
images should be submitted in IIPS as a separate file in PDF format and
identified as such. These images should be kept to a minimum due to the
limitations of reproducing them. They should be numbered and referred
to in the body of the technical scientific application as Color image
1, Color image 2, etc. Questions regarding the operation of IIPS may be
E-mailed to the IIPS Help Desk at: HelpDesk@pr.doe.gov or you may call
the help desk at: (800) 683-0751. Further information on the
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use of IIPS by the Office of Science is available at: http://www.sc.doe.gov/
production/grants/grants.html.
If you are unable to submit the application through IIPS, please
contact the Grants and Contracts Division, Office of Science at: (301)
903-5212, in order to gain assistance for submission through IIPS or to
receive special approval and instruction on how to submit printed
applications.
FOR FURTHER INFORMATION CONTACT: Dr. William Kirchhoff, U.S. Department
of Energy, Office of Science, SC-14/Germantown Building, 1000
Independence Avenue, SW., Washington, DC 20585-1290, telephone: (301)
905-5809, E-mail: William.Kirchhoff@Science.doe.gov; Dr. Dale Koelling,
U.S. Department of Energy, Office of Science, SC-13/Germantown
Building, 1000 Independence Avenue, SW., Washington, DC 20585-1290,
telephone: (301) 903-2187, E-mail; Dale.Koelling@Science.doe.gov; or
Dr. Charles H. Romine, U.S. Department of Energy, Office of Science,
SC-31/Germantown Building, 1000 Independence Avenue, SW., Washington,
DC 20585-1290, telephone: (301) 903-5800, E-mail: Romine@er.doe.gov,
fax: (301) 903-7774.
SUPPLEMENTARY INFORMATION: In May of 2002, a workshop on Theory and
Modeling in Nanoscience was held in San Francisco, sponsored by the
Basic Energy Sciences and Advanced Scientific Computing Research
Advisory Committees to the Office of Science of the U.S. Department of
Energy. The charge to the workshop was to identify challenges and
opportunities for theory, modeling and simulation in nanoscience and
nanotechnology, and to investigate the growing and promising role of
applied mathematics and computer science in meeting those challenges.
The final report of the workshop can be found at http://www.sc.doe.gov/bes/
Theory--and--Modeling-- in--Nanoscience.pdf.
Background: The Revolution in Theory, Modeling and Simulation
The past two decades have seen the fundamental techniques of
theory, modeling and simulation undergo a revolution that paralles the
experimental advances on which the new field of nanoscience is based.
This period has seen the development of density functional algorithms,
quantum Monte Carlo techniques, ab initio molecular dynamics, advances
in classical Monte Carlo methods and mesoscale methods for soft matter
and fast-multipole and multigrid algorithms. The application of these
and other new theoretical capabilities are providing quantitative
understanding of the novel behavior of nanoscale systems. The same two
decades have also seen dramatic advances in computing hardware, which
have increased raw computing power by four orders of magnitude. The
combination of new theoretical and computational methods with increased
computing power has made it now possible to simulate systems with
millions of degrees of freedom.
The application of new experimental tools to nanosystems has
created a concurrent need for a quantitative, predictive understanding
of matter at the nanoscale. The absence of quantitative models that
describe newly observed phenomena increasingly limits progress in the
field. Without reliable, robust predictive tools and models for the
quantitative description of structure and dynamics at the nanoscale,
the research community will miss important scientific opportunities in
nanoscience. The lack of such tools inhibits widespread applications in
fields of nanotechnology ranging from molecular electronics to
biomolecular materials. New investments in both human and computational
resources are required to maintain the creative pace of nanoscience and
nanotechnology.
The Opportunity and the Challenge
The nanoscale is not just another step towards miniaturization. It
is a qualitatively new scale where materials properties depend on size
and shape, as well as composition, and differ significantly from the
same properties in the bulk or in insolated molecules. It is at this
scale where one crosses over from the smallest scales, where a quantum
mechanical description is required, to the larger scales, where a
classical description in often adequate. All approximations and
assumptions used previously are suspect for systems at this scale and
must be reexamined. Fundamental methods for theory, modeling and
simulation developed for larger of smaller scales will need to be
modified, extended, and sometimes combined into a more complete
description.
Completely new methods may be required. Synergism created within a
team of researchers from nanoscience, computational science and applied
mathematics can accelerate progress and broaden insight. Thus, the
current solicitation for applications allows for and encourages the
building of teams of theorists, computational scientists, applied
mathematicians, and experts in high-performance computing. There are
many theory, modeling and simulation challenges in the broad topical
areas of: (1) Nano building blocks (nanotubes, quantum dots, clusters
and nanoparticles); (2) complex structures and interfaces involving
such building blocks; and (3) the assembly and growth of
nanostructures, including (but not limited to):
[sbull] Determining the essential science of transport mechanisms
at the nanoscale.
[sbull] Devising theoretical and simulation approaches to study
nanointerfaces, which dominate many nanoscale systems and are highly
complex and heterogeneous.
[sbull] Simulating, with reasonable accuracy, the optical
properties of nanoscale structures and modeling nanoscale opto-
electronic devices.
[sbull] Simulating complext nanostructures involving ``soft''
biological or organic structures, and ``hard'' inorganic ones, as well
as nanointerfaces between hard and solt matter.
[sbull] Simulating self-assembly and directed self-assembly.
[sbull] Bringing from length- and time-scales appropriate for
electronic motion to those needed for larger scale phenomena--all the
way up to macroscopic properties.
[sbull] Devising theoretical and simulation approaches to quantum
coherence, decoherence, and spintronics.
[sbull] Devising self-validating and benchmarking methods.
Each of these challenges represents an opportunity for theory,
modeling and simulation to provide new insights into the dynamic
behavior of nanoscale systems.
Investment Plan of the Office of Science
A new investment in theory, modeling and simulation in nanoscience
will have a major impact on the national nanoscience initiative, by
stimulating the formation of alliances and teams of experimentalists,
theorists, applied mathematicians and computer and computational
scientists to meet the challenge of developing a broad quantitative
understanding of structure and dynamics at the nanoscale. The
Department of Energy is uniquely situated to build such a program in
theory, modeling and simulation in nanoscience. First, DOE currently
supports much of the nation's experimental work in nanoscience, and new
facilities dedicated to nanoscience research are currently being built
at the DOE national laboratories. Second, the Department maintains an
internationally renowned program in applied mathematical sciences
research,
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a program that has been responsible for must of the fundamental
research that forms the foundation of mathematical modeling and
computational science. Third, the Department provides unique resources
and more than two decades of experience in high performance computing
and algorithms. The combination of these three capabilities makes the
Department a natural home for nanoscience theory, modeling and
simulation. This solicitation of strengths by stimulating new research
efforts in theory, modeling and simulation in nanoscience, built around
strong teams of interdisciplinary reseachers.
Solicitation Emphasis
This solicitation is to accelerate computional nanoscience.
Nanoscience is considered to be the study of the properties and
processes unique to nanoscale and of the larger systems that
incorporate nanoscale objects, so long as one or more nanoscale-driven
properties remain significant. A nanoscale object is one in which two
dimensions are in the range between a few and a few hundred nanometers.
Applications are sought which seek to establish new capabilities in
nanoscience that incorporate, and thereby elucidate, its special
features. Applications may involve any of the broad topical areas or
any combination thereof:
(1) Nano building blocks (nanotubes, quantum dots, clusters and
nanoparticles)
(2) Complex structures and interfaces involving such building blocks
(3) Assembly and growth of nanostructures
Addressing prediction of properties and dynamical behavior.
Nanotechnology, which is the design of specific devices, is not
directly a part of this solicitation.
It is expected that a responsive project will progress beyond
current limitations and will require serious development. This joint
solicitation anticipates the necessity of a closely interacting team of
researchers composed of people from the nanoscience field(s), computer
experts, and applied mathematicians. Applied mathematics research
applicable to theory, modeling and simulation in nanoscience includes
(but is not limited to):
[sbull] Fast algorithms--new algorithms or variants of algorithms
that lower the asymptotic computational complexity of a computation.
Examples include fast multipole methods, fast Poisson solvers in
complex geometries, fast eigensolvers, fast linear solvers, Monte Carlo
(including improvements in variants such as Quantum Monte Carlo and
Kinetic Monte Carlo), fast data exploration techniques, and fast
computational geometry.
[sbull] Optimization and Predictability--energy minimization
problems of unprecedented size and complexity, optimization methods
that incorporate domain knowledge, optimization methods for
understanding self-assembly processes, optimal control methods for
design of nanosystems, predictability analysis and uncertainty
quantification.
[sbull] Multiscale mathematics--that is, new mathematical
techniques for effectively transferring quantitative information across
a wide range of length- and time-scales, for merging atomistic and
continuum modeling, new adaptive methods, separation of scales, and for
coping with models where complex interactions between scales makes
separation impossible. Here, it should be pointed out that nanoscience
offers two separate opportunities. In the individual building blocks,
the number of interacting scales is significantly reduced permitting
addressing fundamental issues. The composites, on the other hand,
exhibit greater interactions between different scales but with special
constraints.
Applications to the BES and ASCR base programs through the
Continuing Solicitation for all Office of Science Programs Notice 03-
01, found at: http://www.science.doe.gov/production/grants/grants.html,
which may have the potential for contributing to the nanoscience
theory, modeling and simulation activities, should so indicate.
Collaboration
Applicants are encouraged to collaborate with researchers in other
institutions, such as: universities, industry, non-profit
organizations, federal laboratories and Federally Funded Research and
Development Centers (FFRDCs), including the DOE National Laboratories,
where appropriate, and to include cost sharing wherever feasible.
Additional information on collaboration is available in the Application
Guide for the Office of Science Financial Assistance Program that is
available via the Internet at: http://www.sc.doe.gov/production/grants/Colab.html
.
Program Funding
It is anticipated that up to $4 million annually will be available
for multiple awards for this program. Initial awards will be made late
in Fiscal Year 2003 or early Fiscal Year 2004, in the categories
described above, and applications may request project support for up to
five years. All awards are contingent on the availability of funds and
programmatic needs. Annual budgets for successful projects are expected
to range from $1,000,000 to $2,000,000 per project although smaller
projects of exceptional merit may be considered. Annual budgets may
increase in the out-years but should remain within the overall annual
maximum guidance. Any proposed effort that exceeds the annual maximum
in the out-years should be separately identified for potential award
increases if additional funds become available.
Preapplications
Preapplications are strongly encouraged but not required prior to
submission of a full application. However, notification of a successful
preapplication is not an indication that an award will be made in
response to the formal application. The preapplication should identify
on the cover sheet the institution, Principal Investigator name(s),
address(s), telephone, and fax number(s) and E-mail address(es), and
the title of the project. A brief (one-page) vitae should be provided
for each Principal Investigator. The preapplication should consist of a
two to three page narrative describing the research project objectives,
the approach to be taken, and a description of any research
partnerships.
Merit Review
Applications will be subjected to scientific merit review (peer
review) and will be evaluated against the following evaluation criteria
listed in descending order of importance as codified at 10 CFR
605.10(d):
1. Scientific and/or Technical Merit of the Project,
2. Appropriateness of the Proposed Method or Approach,
3. Competency of Applicant's Personnel and Adequacy of Proposed
Resources,
4. Reasonableness and Appropriateness of the Proposed Budget.
The evaluation of applications under item 1, Scientific and
Technical Merit, will pay particular attention to:
(a) The potential of the proposed projects to make a significant
impact in nanoscience research;
(b) The demonstrated capabilities of the applicants to perform
basic research related to nanoscience and transform these research
results into software that can be widely deployed;
(c) The likelihood that the algorithms, methods, mathematical
libraries, and software components that result from this effort will
have a substantial impact
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on the nanoscience research community outside of the projects;
The evaluation under item 2, Appropriateness of the Proposed Method
of Approach, will also consider the following elements related to
Quality of Planning:
(a) Quality of the plan for effective coupling of nanoscience
researchers, computational scientists and applied mathematicians;
(b) Quality and clarity of proposed work schedule and deliverables.
Note that external peer reviewers are selected with regard to both
their scientific expertise and the absence of conflict-of-interest
issues. Non-federal reviewers may be used, and submission of an
application constitutes agreement that this is acceptable to the
investigator(s) and the submitting institution. Reviewers will be
selected to represent expertise in the technology areas proposed,
applications groups that are potential users of the technology, and
related programs in other Federal Agencies or parts of DOE, such as the
Advanced Strategic Computing Initiative (ASCI) within DOE's National
Nuclear Security Administration.
Information about the development and submission of applications,
eligibility, limitations, evaluation, selection process, and other
policies and procedures including detailed procedures for submitting
applications from multi-institution partnerships may be found in 10 CFR
part 605, and in the Application Guide for the Office of Science
Financial Assistance Program. Electronic access to the Guide and
required forms is made available via the World Wide Web at: http://www.science.doe.gov/production/grants/grants.html.
The Project
Description must be 20 pages or less, including tables and figures, but
exclusive of attachments. The application must contain an abstract or
project summary, letters of intent from collaborators, and short vitae.
DOE is under no obligation to pay for any costs associated with the
preparation or submission of applications if an award is not made.
(The Catalog of Federal Domestic Assistance number for this program
is 81.049, and the solicitation control number is ERFAP 10 CFR part
605).
Issued in Washington, DC, on January 30, 2003.
John Rodney Clark,
Associate Director of Science for Resource Management.
[FR Doc. 03-2909 Filed 2-5-03; 8:45 am]
BILLING CODE 6450-01-M