Quantum Scale Simulation of Molecules

Award Information
Agency:
Department of Health and Human Services
Branch
n/a
Amount:
$756,748.00
Award Year:
2003
Program:
SBIR
Phase:
Phase II
Contract:
2R44GM064295-02
Award Id:
66455
Agency Tracking Number:
GM064295
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
Q-CHEM, INC., 4 TRIANGLE DR, STE 160, EXPORT, PA, 15632
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
JINGKONG
(412) 687-0695
JKONG@Q-CHEM.COM
Business Contact:
HILARYPOPLE
(412) 325-9969
HJPOPLE@AOL.COM
Research Institute:
n/a
Abstract
DESCRIPTION (provided by applicant): Perhaps the most pressing industrial and technological need for improvement in quantum scale modeling of molecules and molecular materials is to develop new methods and algorithms that deliver improved accuracy at reduced computational cost. Specifically, today's best methods involve computational cost that increases by a factor of 128 when the molecule size increases by a factor of 2. Even worse, their robustness is questionable under some important conditions, such as chemical bond-breaking, chemical reaction barriers, and treating transition metal systems. This proposal seeks to combine three important elements to remedy the current situation. These elements are first, improved basic methods, second, a reduced scaling implementation of the key steps of these methods, and third, exploitation of massively parallel computing power. Improved accuracy is demonstrated on model problems relevant to industry, which sets the stage for Phase II research aimed at bringing the programs and algorithms to production level, including parallel computing capabilities.

* information listed above is at the time of submission.

Agency Micro-sites


SBA logo

Department of Agriculture logo

Department of Commerce logo

Department of Defense logo

Department of Education logo

Department of Energy logo

Department of Health and Human Services logo

Department of Homeland Security logo

Department of Transportation logo

Enviromental Protection Agency logo

National Aeronautics and Space Administration logo

National Science Foundation logo
US Flag An Official Website of the United States Government