Development and Applications of Density Functional Methods for Large Systems

杜克大学的杨伟涛在理论和计算化学项目的支持下，开发和应用密度泛函方法，以准确和经济高效地计算大分子的电子结构。具体地说，下一代泛函将以Kohn-Sham轨道为基础，通过有效的计算技术和系统的构造来开发。在加速收敛、线性标度和推广到周期系统方面，优化的有效势将得到改善。对于给定的密度，精确的能量泛函和交换关联势将被用来指导新的轨道泛函的构造。这些改进的计算化学技术的潜在应用是深远的，包括在化学、生物学和材料系统中的广泛的理论和建模工作。

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.