SBIR Phase I: Software for Fast and Accurate Density Functional Calculations on Biomolecules

这个小企业创新研究（SBIR）第一阶段项目建议开发一个快速密度泛函（DFT）程序，用于对中型分子（30-200+原子）进行精确的电子结构计算。该方法与传统的基于积分的DFT码具有相同的精度，但速度会快一个数量级，并且随着系统规模的增加，速度会增加。效率的提高对于分子动力学应用尤为重要。在一期项目中，将对该方法的单点DFT能量的准确性和速度进行验证。在第二阶段的后续项目中，将开发一个功能齐全的程序，包括梯度（用于几何优化和动力学）、二阶导数（用于振动频率）、核磁共振化学位移和其他重要的分子特性。代码将被并行化，集成到我们的PQS程序中，并与QuantumStation一起提供，QuantumStation是一个组合的硬件软件包，用于运行量子化学中最重要的方法的并行实现。该项目的商业应用是在涉及生物和生物医学研究的学术和商业社区的软件开发领域。

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.