Development and Applications of Density Functional Methods for Large Systems

大型系统密度泛函方法的发展与应用

• 批准号: 0911119
• 负责人: Weitao Yang
• 金额: $ 58万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0911119&HistoricalAwards=false
• 关键词: Development; Applications; Density; Functional; Methods

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.

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 获得理论和计算化学项目的奖项支持，致力于开发下一代密度泛函，以准确有效地确定大型物理、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泛函中嵌入的错误，以确定最基本的病理状况。他们正在探索用分数电荷和沿三个方向自旋来近似精确条件所需的函数形式：1）具有最小离域误差的泛函，（2）具有最小静态相关误差的泛函和（3）具有最小组合误差的泛函。这项研究更广泛的影响是将这些新的、更准确的函数应用于生物学、化学、物理学、工程学、纳米科学和纳米技术等广泛学科的计算建模。