Density Functional Theory of Electronic Structure

电子结构密度泛函理论

基本信息

批准号：
9810620
负责人：
John Perdew
金额：
$ 25.2万
依托单位：
Tulane University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1998
资助国家：
美国
起止时间：
1998-07-01 至 2002-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9810620&HistoricalAwards=false
关键词：
Density Functional Theory Electronic Structure

项目摘要

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. ***

9810620 PERDEW该奖项支持有关原子，分子和固体特性的理论研究。所提出的工作着重于改善密度功能和伪能力理论的方法和概念。特定项目包括：（1）将第二个导数纳入交换相关能量的广义梯度扩展中，以恢复慢速或长大波长密度波动极限的四阶梯度扩展的方式。（2）为动能构建类似的“拉普拉斯级GGA”。（3）构建一种电子伪电势，可正确描述核心电子和价电子之间的相互作用。（4）基于广义梯度近似及以后的交换相关孔开发模型。（5）在低密度或强相关极限的研究交换和相关性。（6）测试各种密度函数的准二维电子气或量子，以查看它们是否满足一维密度缩放。（7）提出了一个简化的固体状态方程。（8）开发和测试完全非局部轨道功能，以使其相关能量与精确交换兼容。 PERDEW将使用分析和数值技术来改善基于密度功能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材料中发生的各种材料和现象的模拟方法。 ***