[Federal Register Volume 68, Number 25 (Thursday, February 6, 2003)]
[Notices]
[Pages 6128-6131]
From the Federal Register Online via the Government Publishing Office [www.gpo.gov]
[FR Doc No: 03-2909]


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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: 
[email protected].
    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: [email protected] 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: [email protected]; 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; [email protected]; 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: [email protected], 
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