Development and Applications of Density Functional Methods for Large Systems

杜克大学的杨伟涛（Weitao Yang）得到了理论与计算化学项目的支持，开发和应用密度函数方法来精确和经济地计算大分子的电子结构。具体来说，下一代泛函将通过高效的计算技术和系统的构建，以Kohn-Sham轨道为基础进行开发。优化后的有效势在加速收敛、线性缩放和向周期系统的扩展方面得到改善。精确的能量泛函和给定密度的交换相关势将用于指导新的轨道泛函的构建。应用包括聚合物极化。这些改进的计算化学技术的潜在应用是深远的，包括化学、生物学和材料系统的广泛理论和建模工作。

Weitao Yang of Duke University is supported by the Theoretical and Computational Chemistry Program to develop and apply density functional methods for accurate and cost-effective calculations of the electronic structure of large molecules. Specifically, the next generation of functionals will be developed in terms of Kohn-Sham orbitals via efficient computational techniques and systematic construction. The optimized effective potential will be improved with respect to accelerated convergence, linear scaling, and extension to periodic systems. Accurate energy functionals and exchange-correlation potentials for given densities will be used to guide the construction of new orbital functionals. Applications include polymer polarizabilities.Potential applications of these improved computational chemistry techniques are far-reaching, and include a wide range of theoretical and modeling efforts in chemistry, biology, and materials systems.