Density Functional Theory of Electronic Structure

该奖项支持对原子、分子和固体性质的理论研究。提出的工作重点是改进密度泛函和伪势理论的方法和概念。具体项目包括：(1)将二阶导数纳入交换相关能的广义梯度展开中，从而恢复慢波长或长波长密度波动极限下交换能的四阶梯度展开。(2)构造类似的动能“拉普拉斯水平GGA”。(3)构造一个电子-离子赝势，它提供了对核心电子和价电子之间相互作用的正确描述。(4)建立基于广义梯度近似及以上的交换相关孔模型。(5)在低密度或强相关极限下研究交流与关联。(6)测试准二维电子气或量子阱的各种密度泛函，看它们是否满足一维密度标度。(7)提出固体的简化状态方程。(8)开发并测试了与精确交换兼容的相关能的完全非局域轨道泛函。Perdew将使用分析和数值技术来改进基于密度泛函的材料理论以及原子、分子和固体的电子结构。这项工作有可能广泛影响研究工作，以及应用于各种材料和材料中发生的现象的模拟方法。＊＊＊

9810620 Perdew This award supports theoretical research on the properties of atoms, molecules, and solids. The proposed work focuses on improving the methods and concepts of density functional and pseudopotential theory. Specific projects include: (1) Incorporate the second derivative in the generalized gradient expansion for the exchange correlation energy in a way that recovers the fourth-order gradient expansion for the exchange energy in the limit of slow or long-wavelength density fluctuations. (2) Construct a similar "Laplacian level GGA" for the kinetic energy. (3) Construct an electron- ion pseudopotential that provides a correct description of the interaction between core and valence electrons. (4) Develop models based on the generalized gradient approximation and beyond for the exchange-correlation hole. (5) Study exchange and correlation in the low-density or strongly-correlated limit. (6) Test various density functionals for the quasi-two-dimensional electron gas or quantum well to see if they satisfy one-dimensional density scaling. (7) Propose a simplified equation of state for solids. (8) Develop and test a fully nonlocal orbital functional for the correlation energy, compatible with exact exchange. %%% Perdew will use analytical and numerical techniques to improve density-functional based theories of materials and of the electronic structure of atoms, molecules, and solids. The work has potential to broadly impact research efforts as well as simulation methods applied to a wide variety of materials and phenomena that occur in materials. ***