SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics

Period of Performance: 01/01/2004 - 12/31/2004

$99.9K

Phase 1 SBIR

Recipient Firm

Cognitech Corp.
1060 East 100 South Array
Salt Lake City, UT 84102
Principal Investigator
Firm POC

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