Electronic structure theory: Approximations to the exchange-correlation energy and models for electron transport

电子结构理论：交换关联能的近似和电子传输模型

• 批准号: RGPIN-2016-04862
• 负责人: Ernzerhof, Matthias
• 金额: $ 4.44万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632402
• 关键词: Electronic; structure; theory; Approximations; exchange

Electronic structure theory provides the basis for our understanding of much of chemistry, biochemistry, material science, condensed matter etc. It also provides the tools for computational modeling in the various areas mentioned. The proposed research aims at advancing several fields of electronic structure theory. One focus will be on density functional theory (DFT), where we address the exchange-correlation energy among electrons. This is the crucial component of Kohn-Sham DFT and it accounts for the complicated interactions between electrons. There has been enormous progress in this area which made Kohn-Sham DFT the most used tool in chemistry and the most cited topic in the history of the physical sciences. However, there remain numerous systems and properties for which the existing approximations are not reliable. Building on and continuing our previous work, our research program aims at deepening our understanding of the exchange-correlation energy and at improving upon existing exchange-correlation functionals. This will provide better computational tools, further simplifying the design of new materials and compounds in all areas of science and technology.

电子结构理论为我们理解化学，生物化学，材料科学，凝聚态等提供了基础，它也为上述各个领域的计算建模提供了工具。拟议的研究旨在推进电子结构理论的几个领域。其中一个重点将是密度泛函理论（DFT），在那里我们解决电子之间的交换相关能。这是Kohn-Sham DFT的关键组成部分，它解释了电子之间复杂的相互作用。在这一领域已经取得了巨大的进展，这使得Kohn-Sham DFT成为化学中最常用的工具和物理科学史上引用最多的主题。然而，仍然有许多系统和属性，现有的近似是不可靠的。基于并继续我们以前的工作，我们的研究计划旨在加深我们对交换相关能量的理解，并改进现有的交换相关泛函。这将提供更好的计算工具，进一步简化所有科学和技术领域的新材料和化合物的设计。