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Reducing the Computational Complexity of Electron Correlation Techniques

Award Information

Agency:
Department of Defense
Branch:
Air Force
Award ID:
36693
Program Year/Program:
1997 / SBIR
Agency Tracking Number:
36693
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-
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
 
Phase 2
Fiscal Year: 1997
Title: Reducing the Computational Complexity of Electron Correlation Techniques
Agency / Branch: DOD / USAF
Contract: N/A
Award Amount: $750,000.00
 

Abstract:

This Small Business Innovation Phase I project aims to demonstrate that it is possible to reduce the scaling of computational complexity iwth molecular size from quintic to quadratic for the widely used dsecond order moller-plesset method (MP2). MP2 theory is the simplest class of quantum mechanical methods for predicting structure and reactivity of molecules with the proper inclusion of correlations between electrons, as is essential for obtaining useful accuracy. The reduction in the compuational complexity will permit applications of the MP2 method to much larger moleucles that must at present be treated the even more accurate Coupled Cluster Method in Phase II. The reduction is made possible by exploiting natural length scales on which electrons in molecules are localized, and reformulating the defining equations of MP2 theory in local terms that permit rigorous elimination of numerically small quantities. Numerical results on a range of prototypical model systems will be obtained to demonstrate feasibility and to quantify the potential advantages relative to conventional implementations of the MP2 method for treating large molecules.

Principal Investigator:

Benny G. Johnson
4128287106

Business Contact:

Small Business Information at Submission:

Q-chem, Inc.
317 Whipple Street Pittsburgh, PA 15218

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