SBIR PHASE I: Innovative Methodology for Accelerated Quantum Molecular Dynamics

0339996这个小企业创新研究第一阶段项目解决了使用量子力学势能面（PES）的数值数据库表示进行分子动力学（MD）模拟的可行性。具体目标是：（1）进行从头计算以获得原型（N2（g））化学系统的PES数据;（2）使用来自第一目标的数据设计PES数据库;（3）集成以下软件：PES数据库;镶嵌和插值算法; MD模拟引擎;（4）使用从PES数据库插值的势能进行MD模拟;以及（5）执行类似的Car-Parinello仿真以进行速度和精度比较。所提出的方法不需要复杂和耗时的过程中参数化的力场MD模拟，和PES可以确定任何所需的理论水平。该方法是通用的，足够的应用在botheractive化学动力学和MD模拟块体材料的性质的兴趣。

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.