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

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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.