Faster quantum chemistry calculations with dual basis sets

Award Information
Agency:
Department of Health and Human Services
Branch
n/a
Amount:
$754,810.00
Award Year:
2007
Program:
SBIR
Phase:
Phase II
Contract:
2R44GM069255-02A1
Award Id:
66529
Agency Tracking Number:
GM069255
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
Q-CHEM, INC., 5001 BAUM BLVD, STE 690, PITTSBURGH, PA, 15213
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
837635556
Principal Investigator:
JING KONG
(412) 687-0695
JKONG@Q-CHEM.COM
Business Contact:
JING KONG
() -
Research Institute:
n/a
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.

* information listed above is at the time of submission.

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