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Quantum Computation with Effective Fragment Potential

Award Information

Agency:
Department of Health and Human Services
Branch:
N/A
Award ID:
79884
Program Year/Program:
2006 / SBIR
Agency Tracking Number:
GM076847
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: 2006
Title: Quantum Computation with Effective Fragment Potential
Agency: HHS
Contract: 1R43GM076847-01
Award Amount: $63,350.00
 

Abstract:

DESCRIPTION (provided by applicant): This Phase I proposal seeks support for implementing effective fragment potential (EFP) method [J. Phys. Chem. A, v.105 p.293 (2001)] in the Q-Chem electronic structure program. The EFP approach enables one to treat large systems with localized interactions by separating them into a small "important" part (e.g., reaction center) treated quantum mechanically (QM), and the environment, which is further subdivided into the so-called effective fragments (EFs). The interaction between the QM part and EFs is described based on multipolar expansions of EF's electronic density, and is included through the modified one-electron integrals. Conceptually, the EFP method is similar to the popular QM/MM (molecular mechanics) scheme, however, it replaces empirical MM force fields by rigorous interactions derived from QM calculations of individual fragments. Once the necessary parameters of EFs are pre-computed and stored in an auxiliary database, the cost of an EF calculation is very similar to that of a QM/MM one. The implementation of the EFP method in Q-Chem will enable the researchers to apply advanced QM methods (e.g., equation-of-motion and coupled-cluster methods) to study opens-shell and electronically excited centers in biological molecules, solutions, and materials

Principal Investigator:

Jing Kong
4126870695
JKONG@Q-CHEM.COM

Business Contact:

Hilary Pople
4126870695
HJPOPLE@AOL.COM
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