SBIR Phase I: An Improved Computational Formulation of Density Functional Theory

这个小型企业创新研究第一阶段项目将对密度泛函理论进行基本的计算改进，通过消除当前的计算瓶颈显著扩展该方法的适用范围。在密度泛函积分的评估方面，有很大的机会在现有技术之外取得长足的进步。开发一种改进的处理交换相关项的技术，显著改善各种大小分子的计算时间，是这个项目的主题。创新之处在于创建了一种新的密度泛函理论公式，它具有严格的理论基础，大大降低了交换相关成本一个数量级以上，同时还克服了其他治疗方法的缺点。这些属性是任何方法都无法同时实现的。这项新技术的潜在应用是广泛的。QSI的主要目的是将这种改进的方法整合到其教育软件产品中，作为虚拟化学实验室的引擎。

This Small Business Innovation Research Phase I project will develop a fundamental computational improvement in Density Functional Theory that significantly extends the range of applicability of this method by removing the current computational bottleneck. There is a significant opportunity for considerable advancement beyond current technology in the evaluation of density functional integrals. Development of an improved technique for the treatment of the exchange-correlation terms, that significantly improves the computation time for molecules of all sizes, is the subject of this project. The innovation is in creating a new formulation of density functional theory with auxiliary basis sets that is on a rigorous theoretical foundation, reducing the exchange-correlation cost by considerably more than an order of magnitude while also overcoming the drawbacks from which other treatments suffer. These are attributes that no approach has been able to achieve simultaneously.The potential applications of this new technology are broad-based. QSI's primary intention is to incorporate this improved method into its educational software product, as an engine for a virtual chemistry laboratory.