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Faster quantum chemistry calculations with dual basis sets

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
66529
Program Year/Program:
2007 / SBIR
Agency Tracking Number:
GM069255
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 2
Fiscal Year: 2007
Title: Faster quantum chemistry calculations with dual basis sets
Agency: HHS
Contract: 2R44GM069255-02A1
Award Amount: $754,810.00
 

Abstract:

DESCRIPTION (provided by applicant): Electronic structure methods permit the computational modeling of biomolecular systems from first principles of quantum mechanics without any experimental input or empiricism. This predictive capability comes at high co mputational cost, which restricts their use to key classes of problems where simpler empirical methods fail, such as making and breaking chemical bonds in reactions, or providing the first principles input to calibrate empirical force fields. This proposal aims to significantly enhance the performance of the most widely used electronic structure methods, such as second order perturbation theory, density functional theory, novel hybrids of the two, and some more advanced correlation methods. The opportunity is to gain a speedup of between 5 and 10 or more by developing dual basis approximations, a promising perturbative approach whose feasibility was established in the preliminary research. Its capabilities will be fully developed to permit force evaluation i n addition to energies themselves. Other complementary algorithms that accelerate large-basis calculations on large molecules will also be formulated and implemented. This project aims to improve the efficiency of the most-widely used quantum chemistry mod els, namely density-functional theory and second-order perturbation theory. These methods are at the core of molecular modeling and applied widely in biological research/development and in drug discovery. The improvement will significantly increase researc hers' productivity and extend its application scope.

Principal Investigator:

Jing Kong
4126870695
JKONG@Q-CHEM.COM

Business Contact:

Jing Kong
Small Business Information at Submission:

Q-CHEM, INC.
Q-CHEM, INC. 5001 BAUM BLVD, STE 690 PITTSBURGH, PA 15213

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