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A RAPID CALCULATION OF THE COULOMB FIELD IN LARGE MOLECULES

Award Information

Agency:
Department of Energy
Branch:
N/A
Award ID:
21077
Program Year/Program:
1994 / SBIR
Agency Tracking Number:
21077
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
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 1994
Title: A RAPID CALCULATION OF THE COULOMB FIELD IN LARGE MOLECULES
Agency: DOE
Contract: N/A
Award Amount: $561,650.00
 

Abstract:

RECENTLY THERE HAS BEEN A RAPIDLY GROWING INTEREST IN DENSITY FUNCTIONAL THEORY (DFT) AS A GENERAL PROCEDURE FOR PREDICTING PHYSICAL PROPERTIES OF MOLECULES. THIS IS RELATIVELY INEXPENSIVE COMPARED TO TRADITIONAL CORRELATED METHODS. FOR THE LARGEST MOLECULAR SYSTEMS WHOSE STUDY IS FEASIBLE BY THE CURRENT DFT PROGRAM (SEVERAL HUNDRED ATOMS), THE TREATMENT OF THE COULOMB INTERACTIONS, WITH ITS QUADRATIC COST IN SYSTEM SIZE, IS COMPUTATIONALLY DOMINANT. IN ORDER TO BE ABLE TO PERFORM CALCULATIONS ON TRULY LARGE MOLECULES, A BREAKTHROUGH IN THE SCALING OF THE COULOMB CONTRIBUTION IS REQUIRED. IN PHASE I AN ALTERNATE APPROACH TO THE COULOMB PROBLEM WHICH WILL REDUCE THE INTRINSIC ORDER OF THE COMPUTATIONAL COST DEPENDENCE ON SYSTEM SIZE WILL BE INVESTIGATED. DURING PHASE I AN INITIAL IMPLEMENTATION OF THIS METHOD WILL BE DEVELOPED AND TESTED, AND, SINCE THE APPROACH IS PARTICULARLY WELL-SUITED FOR MASSIVELY PARALLEL ARCHITECTURES, SUBSEQUENT EXTENSION TO SUCH PLATFORMS DURING PHASE II IS NOT EXPECTED TO BE DIFFICULT.

Principal Investigator:

Dr Benny Johnson
4122681056

Business Contact:

Small Business Information at Submission:

Q-chem Inc.
7520 Graymore Rd Pittsburgh, PA 15221

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