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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. ***

小行星9810620 该奖项支持原子，分子和固体性质的理论研究。本文的工作主要集中在改进密度泛函理论和赝势理论的方法和概念上。具体项目包括：（1）在交换相关能的广义梯度展开中引入二阶导数，以恢复慢或长波长密度波动极限中交换能的四阶梯度展开。(2)为动能构造类似的“拉普拉斯水平GGA”。(3)建构一个电子-离子赝势，正确描述核心电子与价电子之间的相互作用。(4)建立基于广义梯度近似的交换关联空穴模型。 (5)研究低密度或强相关极限下的交换和相关性。(6)测试准二维电子气或量子阱的各种密度泛函，看看它们是否满足一维密度标度。(7)提出一个简化的固体状态方程。(8)发展并测试一个完全非定域的轨道泛函，用于关联能，与精确交换相容。 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和原子，分子和固体的电子结构理论。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。 ***