Nonlocal density functional theory of molecules and solids

分子和固体的非局域密度泛函理论

• 批准号: 1760814
• 负责人: Jianmin Tao
• 金额: $ 30万
• 依托单位: Temple University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-08-15 至 2019-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1760814&HistoricalAwards=false
• 关键词: Nonlocal; density; functional; theory; molecules

Jianmin Tao of Temple University is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Chemistry Division to develop and apply theoretical methods to predict the properties of molecules and solids. Dr. Tao's work focuses on the family of theoretical methods known as "Density Functional Theory " (DFT). DFT is widely used in the chemistry community because of its speed and ability to characterize the subtle interactions between electrons that determine the energy, shape and behavior of molecules. However, the exact form of the theory is not known; all existing forms are approximations. The goal of Dr. Tao's work is to improve DFT, so that it can make more accurate predictions. The Tao group is applying their new methods to study the properties of organic materials used in electronic devices and solar cells. They are also studying the accuracy of their new methods for the description of transition-metal-based catalysts. One broader impact of their work is a more general, accurate, and flexible form of DFT that can be applied by chemists worldwide, speeding the development of new molecules. In addition, Dr. Tao is developing a summer workshop on DFT for undergraduates and graduate students in the Philadelphia area that helps inspire students to pursue work in the sciences, thus broadening participation. The accuracy of DFT relies on the approximation for the exchange-correlation energy. Development of the exchange-correlation energy as a functional of the electron density is the main task of this theory. Existing functionals are accurate for many properties, such as bond lengths, lattice constants, and atomization energies, but they are often less accurate for band gaps, weak interactions, and reaction barrier heights. The Tao group is working to develop functionals with high accuracy for a broad range of properties by imposing the exact non-uniform scaling constraint on the Tao-Mo functional, and building electronic nonlocality into the Tao-Mo functional by developing local range-separated or hybrid functionals. They are also testing a functional constructed from a model for dynamic polarizability based on the local energy gap. Development of more accurate DFT methods for a wider class of problems may have broad impacts on chemistry, physics, and materials science. In addition, Dr. Tao promote early in engagement by students in advanced theoretical methods through a summer workshop program.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

天普大学的陶建民获得了化学学部化学理论、模型和计算方法项目的奖励，他开发并应用理论方法来预测分子和固体的性质。陶博士的工作重点是被称为“密度泛函理论”（DFT）的理论方法家族。DFT被广泛应用于化学领域，因为它的速度和表征电子之间微妙的相互作用的能力，这些相互作用决定了分子的能量、形状和行为。然而，该理论的确切形式尚不清楚；所有现存的形式都是近似值。陶博士的工作目标是改进DFT，使其能够做出更准确的预测。陶氏团队正在应用他们的新方法来研究电子设备和太阳能电池中使用的有机材料的特性。他们还在研究描述过渡金属基催化剂的新方法的准确性。他们的工作的一个更广泛的影响是一种更通用、更准确、更灵活的DFT形式，可以被世界各地的化学家应用，加速新分子的开发。此外，陶博士正在为费城地区的本科生和研究生举办一个关于DFT的夏季研讨会，以帮助激发学生从事科学工作，从而扩大参与度。DFT的精度依赖于交换相关能的近似。发展作为电子密度函数的交换相关能是该理论的主要任务。现有的泛函对于许多性质都是准确的，例如键长、晶格常数和原子化能，但是对于带隙、弱相互作用和反应势垒高度，它们通常不太准确。Tao团队通过对Tao- mo泛函施加精确的非均匀尺度约束，并通过开发局部范围分离泛函或混合泛函，在Tao- mo泛函中构建电子非局域性，致力于开发具有广泛性质的高精度泛函。他们还在测试一个基于局部能隙的动态极化率模型构建的函数。为更广泛的问题开发更精确的DFT方法可能对化学、物理和材料科学产生广泛的影响。此外，陶博士还通过暑期工作坊计划，促进学生早期参与先进的理论方法。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。