SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics

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0339996This 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 bothreactive chemical dynamics and MD simulations where bulk material properties are of interest.