Development and Applications of Density Functional Methods for Large Systems

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。杜克大学的Weito Yang获得了理论与计算化学项目的奖励，他开发了下一代密度函数，用于准确有效地测定大型物理、化学和生物系统中的电子结构。PI和他的研究小组的策略是深入研究当前使用的功能中嵌入的错误，以确定最基本的病理。他们正在探索在三个方向上近似具有分数电荷和自旋的精确条件所需的函数形式：1)具有最小离域误差的函数，(2)具有最小静态相关误差的函数和(3)具有最小组合误差的函数。这项研究的更广泛的影响是将这些新的、更精确的功能应用于包括生物学、化学、物理学、工程学、纳米科学和纳米技术在内的广泛学科的计算建模。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).Weito Yang of Duke University is supported by an award from the Theoretical and Computational Chemistry program to develop next generation density functionals for accurate and efficient determination of electronic structure in large physical, chemical and biological systems. The strategy of the PI and his research group is to look deeply into the errors embedded in currently-used functionals to determine the pathologies at the most basic level. They are exploring functional forms needed to approximate exact conditions with fractional charges and spins along three directions: 1) functionals with minimal delocalization error, (2) functionals with minimal static correlation error and (3) functionals with minimal combined errors. The broader impacts of this research are the applications of these new, more accurate functionals to computational modeling in a wide range of disciplines including biology, chemistry, physics, engineering, nanoscience and nanotechnology.