Quantum Computation with Effective Fragment Potential

Award Information
Agency:
Department of Health and Human Services
Branch
n/a
Amount:
$63,350.00
Award Year:
2006
Program:
SBIR
Phase:
Phase I
Contract:
1R43GM076847-01
Agency Tracking Number:
GM076847
Solicitation Year:
2006
Solicitation Topic Code:
n/a
Solicitation Number:
PHS2006-2
Small Business Information
Q-CHEM, INC.
Q-CHEM, INC., 5001 BAUM BLVD, STE 690, PITTSBURGH, PA, 15213
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
JING KONG
(412) 687-0695
JKONG@Q-CHEM.COM
Business Contact:
HILARY POPLE
(412) 687-0695
HJPOPLE@AOL.COM
Research Institution:
n/a
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.

* information listed above is at the time of submission.

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