SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics

Award Information
Agency:
National Science Foundation
Branch
n/a
Amount:
$99,876.00
Award Year:
2004
Program:
SBIR
Phase:
Phase I
Contract:
0339996
Award Id:
69344
Agency Tracking Number:
0339996
Solicitation Year:
n/a
Solicitation Topic Code:
n/a
Solicitation Number:
n/a
Small Business Information
1060 East 100 South, Suite 306, Salt Lake City, UT, 84102
Hubzone Owned:
N
Minority Owned:
N
Woman Owned:
N
Duns:
n/a
Principal Investigator:
Michael Johnson
PI
(801) 322-0101
soller@cognitech-ut.com
Business Contact:
Jerome Soller
(801) 322-0101
soller@cognitech-ut.com
Research Institution:
n/a
Abstract
This Small Business Innovation Research Phase I project addresses the feasibility of performing molecular dynamics (MD) simulations using numerical database representations of quantum mechanical potential energy surfaces (PES). The specific objectives are: (1) Perform ab initio calculations to obtain PES data for a prototype (N2(g)) chemical system; (2) Design a PES database using data from the first objective; (3) Integrate the following software: PES database; tessellation and interpolation algorithms; MD simulation engine; (4)Perform MD simulations using potential energies interpolated from the PES database; and (5)Perform analogous Car-Parinello simulations for speed and accuracy comparisons. The proposed method does not require the complex and time-consuming process of parameterizing force fields for MD simulations, and a PES may be determined to any desired level of theory. The method is general enough for applications in both reactive chemical dynamics and MD simulations where bulk material properties are of interest.

* information listed above is at the time of submission.

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