[Federal Register Volume 66, Number 8 (Thursday, January 11, 2001)]
[Notices]
[Pages 2413-2416]
From the Federal Register Online via the Government Publishing Office [www.gpo.gov]
[FR Doc No: 01-837]


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DEPARTMENT OF ENERGY


Office of Science Financial Assistance Program Notice 01-08; 
Scientific Discovery Through Advanced Computing: Computational 
Chemistry

AGENCY: U.S. Department of Energy.

ACTION: Notice inviting research grant applications.

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SUMMARY: The Office of Basic Energy Sciences of the Office of Science 
(SC), U.S. Department of Energy (DOE), hereby announces its interest in 
receiving applications for projects in theory, modeling, and simulation

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activities associated with the computational chemistry component of the 
Scientific Discovery through Advanced Computing (SciDAC) research 
program. The full text of Program Notice 01-08 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 01-08, should be 
received by 4:30 p.m., E.S.T., February 7, 2001. A response encouraging 
or discouraging the submission of a formal application will be 
communicated by electronic mail by February 27, 2000. Formal 
applications in response to this notice should be received by 4:30 
p.m., E.S.T., March 15, 2001, to be accepted for merit review and 
funding in FY 2001.

ADDRESSES: Preapplications referencing Program Notice 01-08 should be 
sent via e-mail using the following address: 
[email protected].
    Formal applications referencing Program Notice 01-08, should be 
forwarded to: U.S. Department of Energy, Office of Science, Grants and 
Contracts Division, SC-64, 19901 Germantown Road, Germantown, MD 20874-
1290, ATTN: Program Notice 01-08. This address must be used when 
submitting applications by U.S. Postal Service Express Mail or any 
commercial mail delivery service, or when hand-carried by the 
applicant.

FOR FURTHER INFORMATION CONTACT: Dr. William H. Kirchhoff, Office of 
Science, U.S. Department of Energy, 19901 Germantown Road, Germantown, 
MD 20874-1290, telephone: (301) 903-5809, E-mail: 
[email protected], fax: (301) 903-4110.

SUPPLEMENTARY INFORMATION:

Background: Scientific Discovery Through Advanced Computing

    Advanced scientific computing will be a key contributor to 
scientific research in the 21st Century. Within the Office of Science 
(SC), scientific computing programs and facilities are already 
essential to progress in many areas of research critical to the nation. 
Major scientific challenges exist in all SC research programs that can 
best be addressed through advances in scientific supercomputing, e.g., 
designing materials with selected properties, elucidating the structure 
and function of proteins, understanding and controlling plasma 
turbulence, and designing new particle accelerators. To help ensure its 
missions are met, SC is bringing together advanced scientific computing 
and scientific research in an integrated program entitled ``Scientific 
Discovery Through Advanced Computing.''

The Opportunity and the Challenge

    Extraordinary advances in computing technology in the past decade 
have set the stage for a major advance in scientific computing. Within 
the next five to ten years, computers 1,000 times faster than today's 
computers will become available. These advances herald a new era in 
scientific computing. Using such computers, it will be possible to 
dramatically extend our exploration of the fundamental processes of 
nature (e.g., the structure of matter from the most elementary 
particles to the building blocks of life) as well as advance our 
ability to predict the behavior of a broad range of complex natural and 
engineered systems (e.g., the earth's climate or an automobile engine).
    To exploit this opportunity, these computing advances must be 
translated into corresponding increases in the performance of the 
scientific codes used to model physical, chemical, and biological 
systems. This is a daunting problem. Current advances in computing 
technology are being driven by market forces in the commercial sector, 
not by scientific computing. Harnessing commercial computing technology 
for scientific research poses problems unlike those encountered in 
previous supercomputers, in magnitude as well as in kind. As noted in 
the 1998 report \1\ from the NSF/DOE ``National Workshop on Advanced 
Scientific Computing'' and the 1999 report \2\ from the President's 
Information Technology Advisory Committee, this problem will only be 
solved by increased investments in computer software--in research and 
development on scientific simulation codes as well as on the 
mathematical and computing systems software that underlie these codes.
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    \1\ This workshop was sponsored by the National Science 
Foundation and the Department of Energy and hosted by the National 
Academy of Sciences on July 30-31, 1998. Copies of the report may be 
obtained from: http://www.er.doe.gov/production/octr/mics/index.html
    \2\ Copies of the PITAC report may be obtained from: http://www.ccic.gov/ac/report/.
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Investment Plan of the Office of Science

    To meet the challenge posed by the new generation of terascale 
computers, SC will fund a set of coordinated investments as outlined in 
its long-range plan for scientific computing, Scientific Discovery 
through Advanced Computing \3\ submitted to Congress on March 30, 2000. 
First, it will create a Scientific Computing Software Infrastructure 
that bridges the gap between the advanced computing technologies being 
developed by the computer industry and the scientific research programs 
sponsored by the Office of Science. Specifically, the SC effort 
proposes to:
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    \3\ Copies of the SC computing plan, Scientific Discovery 
through Advanced Computing, can be downloaded from the SC website 
at: http://www.sc.doe.gov/production/octr/index.html.
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     Create a new generation of Scientific Simulation Codes 
that take full advantage of the extraordinary computing capabilities of 
terascale computers.
     Create the Mathematical and Computing Systems Software to 
enable the Scientific Simulation Codes to effectively and efficiently 
use terascale computers.
     Create a Collaboratory Software Environment to enable 
geographically separated scientists to effectively work together as a 
team and to facilitate remote access to both facilities and data.
    These activities are supported by a Scientific Computing Hardware 
Infrastructure that will be tailored to meet the needs of its research 
programs. The Hardware Infrastructure is robust, to provide the stable 
computing resources needed by the scientific applications; agile, to 
respond to innovative advances in computer technology that impact 
scientific computing; and flexible, to allow the most appropriate and 
economical resources to be used to solve each class of problems. 
Specifically, the SC proposes to support:
     A Flagship Computing Facility, the National Energy 
Research Scientific Computing Center (NERSC), to provide the robust, 
high-end computing resources needed by a broad range of scientific 
research programs.
     Topical Computing Facilities to provide computing 
resources tailored for specific scientific applications and to serve as 
the focal point for an application community as it strives to optimize 
its use of terascale computers.
     Experimental Computing Facilities to assess the promise of 
new computing technologies being developed by the computer industry for 
scientific applications.
    Both sets of investments will create exciting opportunities for 
teams of researchers from laboratories and universities to create new 
revolutionary computing capabilities for scientific discovery.

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Background: Theory, Modeling, and Simulation for Chemistry

    This solicitation addresses the Scientific Simulation Codes element 
of the SciDAC program and in particular, theory, modeling, and 
simulation for chemistry.
    Great progress has been made in the past half century in bringing 
molecular theory and modeling from a purely qualitative aid to an exact 
predictive tool for describing the chemical reactions of three and four 
atom systems, most notably for atoms in the first two rows of the 
periodic table. Predictive tools for many processes of importance to 
the Department of Energy's mission such as, but not limited to, 
combustion and catalysis occur between more complex molecules and 
between molecules and extended structures such as clusters or surfaces. 
Moreover, processes such as combustion and catalysis involve a complex 
interaction of chemistry with fluid dynamics. Predictive modeling of 
such processes is currently beyond the capabilities of existing 
computational resources and computational methods.
    Applications are solicited for the development of computational 
approaches to solving problems in the modeling of chemical processes 
that exceed current computational capabilities. Of particular interest 
are long-standing problems in computational approaches to predicting 
chemistry such as:
     Reduction of the power law scaling of current quantum 
chemistry algorithms for systems with large numbers of atoms and 
electrons, i.e., alternative approaches to handling the electron 
correlation problem for many electron systems.
     Calculation with chemical accuracy of the properties of 
open shell systems such as free radicals and excited electronic states 
appropriate to many areas of chemistry.
     Calculation of the significant properties of complex 
systems consisting of hundreds of reactions coupled with fluid dynamics 
and turbulence.
    Advances in computational chemistry in recent years in providing 
accurate descriptions of increasingly complex systems have come as much 
from improvements in theory and software as from improved computational 
hardware. Consequently, applications submitted under this announcement 
may address fundamental aspects of chemical theory so long as they 
promise to break through the barriers that currently exist in 
computational models. That is, while it is anticipated that successful 
applicants to this announcement will be primarily concerned with taking 
advantage of the computational resources being developed under SciDAC, 
it is not necessarily a requirement.

Collaboration

    It is expected that all applications submitted in response to this 
notice will be for collaborative projects, possibly involving more than 
one institution. Applications submitted from different institutions, 
which are directed at a common research activity, may include a common 
technical description of the overall research project. However, each 
must have a qualified principal investigator, who is responsible for 
the part of the effort at each institution, and separate face pages and 
budget pages for each institution. The budget for the proposed work in 
computer science and applied mathematics should be clearly identified 
and described, as the Office of Advanced Scientific Computing Research 
may support this work (up to 20-25% of the total project cost). In 
addition, if the distinct scope of work proposed for each institution 
is not specified in the common technical description, it must be 
clearly stated in the individual applications. Applicants should 
include cost sharing whenever feasible. Collaborations with researchers 
in federal laboratories and Federally Funded Research and Development 
Centers (FFRDCs), including the DOE National Laboratories are 
encouraged.
    Since each project will be developing new computational tools and 
physics models that could be useful in other projects, it is important 
that there be good communication between the different projects. 
Greater collaboration than usual is anticipated to be required for the 
research projects likely to be funded under this notice. The 
investigators involved should anticipate regularly scheduled meetings, 
not to exceed three per year, during the start up of the SciDAC program 
in order to assure the necessary coordination of efforts between 
physical scientists, mathematicians, and computer scientists.

Program Funding

    It is anticipated that up to $1 million annually will be available 
for multiple awards for research in the areas described in this notice. 
Initial awards will be made in FY 2001 in the categories described 
above, and applications may request project support for up to three 
years. All awards are contingent on the availability of funds, research 
progress, and programmatic needs. Annual budgets for successful, 
individual projects submitted under this notice are expected to range 
from $100,000 to $500,000 per project in FY 2001, depending on the 
number of investigators and institutions involved. Annual budgets may 
increase in subsequent years but will be subject to the overall annual 
maximum guidance and availability of funds. Any proposed effort that 
exceeds the annual maximum ($1 million) in the subsequent years should 
be separately identified for potential award increases if additional 
funds become available.
    As required by the SC Grant Application Guide, applicants must 
submit their budgets using the Budget Page (DOE Form 4620.1) with one 
Budget Page for each year of requested funding. The requested funding 
for the proposed work in computer science and applied mathematics 
should be included with the other projects costs on the Budget Page. 
However, applicants are also requested to list the proposed computer 
science and applied mathematics costs separately in an appendix, as the 
Office of Advanced Scientific Computing Research may support this work 
(up to 20-25% of the total project cost).

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), title 
of the project, and the field of scientific research. 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. Preapplications will be 
reviewed by DOE relative to the scope and research needs of the 
computational chemistry program.

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,

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    3. Competency of Applicant's Personnel and Adequacy of Proposed 
Resources,
    4. Reasonableness and Appropriateness of the Proposed Budget.
    The evaluation under item 2, Appropriateness of the Proposed Method 
or Approach, will also consider the quality of the plan for effective 
coupling to emerging advances in supercomputing.
    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.

(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 4, 2001.
Ralph H. De Lorenzo,
Acting Associate Director of Science for Resource Management.
[FR Doc. 01-837 Filed 1-10-01; 8:45 am]
BILLING CODE 6450-01-P