SBIR Phase I: Software for fast and accurate density functional calculations on biomolecules

This Small Business Innovation Research (SBIR) Phase I project proposes to develop a fast density functional (DFT) program for accurate electronic structure calculations on medium-sized molecules (30-200+ atoms). The proposed method will have the same accuracy as traditional integral-based DFT codes, but will be an order of magnitude faster, with the speed-up increasing with system size. The increased efficiency is particularly important for molecular dynamics applications. In the Phase I project, the accuracy and speed of the method for single-point DFT energies will be demonstrated. In a follow on Phase II project, a fully functioning program will be developed, including gradients (for geometry optimization and dynamics), second derivatives (for vibrational frequencies), NMR chemical shifts and other important molecular properties. The code will be parallelized, integrated into our PQS program and supplied with our QuantumStation, a combined hardware-software package for running parallel implementations of the most important methods of quantum chemistry. The commercial application of this project is in the area of software development for academic and business community involved in biological and biomedical research.