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Quantum Scale Simulations of Molecules

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
54572
Program Year/Program:
2001 / SBIR
Agency Tracking Number:
1R43GM064295-01
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
Small Business Information
Q-Chem, Inc.
6601 Owens Drive Suite 105 Pleasanton, CA 94588-3369
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2001
Title: Quantum Scale Simulations of Molecules
Agency: HHS
Contract: N/A
Award Amount: $113,469.00
 

Abstract:

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. Furthermore even their robustness is questionable under some conditions. This proposal seeks to combine three important elements to remedy the current situation. These elements are first, an improved basic method, second, a reduced scaling implementation of the method, and third, exploitation of massively parallel computing power. PROPOSED COMMERCIAL APPLICATIONS: The Phase I research plan is designed to demonstrate the feasibility of the concept, by showing improved accuracy on model problems relevant to industry, and illustrating substantially improved scaling of computation with molecular size, without significant loss of numerical precision.

Principal Investigator:

Jing Kong

Business Contact:


4123259969
HJPOPLE@AOL.COM
Small Business Information at Submission:

Q-CHEM, INC.
4 TRIANGLE DR, STE 160 EXPORT, PA 15632

EIN/Tax ID: 251771588
DUNS: N/A
Number of Employees: N/A
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No