USA flag logo/image

An Official Website of the United States Government

Quantum Scale Simulation of Molecules

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
66455
Program Year/Program:
2003 / SBIR
Agency Tracking Number:
GM064295
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
View profile »
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2003
Title: Quantum Scale Simulation of Molecules
Agency: HHS
Contract: 2R44GM064295-02
Award Amount: $0.00
 

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.

Principal Investigator:

Jing G. Kong
4126870695
JKONG@Q-CHEM.COM

Business Contact:

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

Q-CHEM, INC.
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